| CAS Number | 87331-47-3 |
| Catalog Number | AG00IMEY(AGN-PC-0VCEES) |
| Chemical Name | 10-(2-Benzoxazolyl)-2,3,6,7-tetrahydro-1H,5H,11H-[1]benzopyrano[6,7,8-ij]quinolizin-11-one |
| IUPAC Name | 5-(1,3-benzoxazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one |
| InChI | InChI=1S/C22H18N2O3/c25-22-16(21-23-17-7-1-2-8-18(17)26-21)12-14-11-13-5-3-9-24-10-4-6-15(19(13)24)20(14)27-22/h1-2,7-8,11-12H,3-6,9-10H2 |
| InChI Key | XYFLALJXCJWBPG-UHFFFAOYSA-N |
| MDL Number | MFCD00358610 |
| Molecular Formula | C22H18N2O3 |
| Molecular Weight | 358.3899 |
| SMILES | O=C1OC2=C(C=C1C3=NC=4C=CC=CC4O3)C=C5C6=C2CCCN6CCC5 |
| Synonyms | Coumarin 525,
87331-47-3,
AC1LRKLZ,
SCHEMBL15398201,
ZINC1218274,
MCULE-3307918317,
10-(2-Benzoxazolyl)-2,3,6,7-tetrahydro-1H,5H,11H-[1]benzopyrano[6,7,8-ij]quinolizin-11-one,
ZINC01218274,
CID1371421,
C3047,
|
| Complexity | 650 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 358.132g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 358.397g/mol |
| Monoisotopic Mass | 358.132g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 55.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number