| CAS Number | 2137652-33-4 |
| Catalog Number | AG01EKWZ |
| Chemical Name | 4-{[(9H-fluoren-9-yl)methoxy]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylic acid |
| IUPAC Name | 4-(9H-fluoren-9-ylmethoxycarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid |
| InChI | InChI=1S/C25H21NO5/c27-24(28)21-11-5-6-16-14-26(12-13-30-23(16)21)25(29)31-15-22-19-9-3-1-7-17(19)18-8-2-4-10-20(18)22/h1-11,22H,12-15H2,(H,27,28) |
| InChI Key | HWAPIHBPHPJRGK-UHFFFAOYSA-N |
| MDL Number | MFCD31559363 |
| Molecular Formula | C25H21NO5 |
| Molecular Weight | 415.4379 |
| SMILES | OC(C1=C2C(CN(C(OCC3C4=C(C=CC=C4)C4=C3C=CC=C4)=O)CCO2)=CC=C1)=O |
| Synonyms | 2137652-33-4,
4-{[(9H-fluoren-9-yl)methoxy]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylic acid,
|
| Complexity | 646 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 415.142g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 415.445g/mol |
| Monoisotopic Mass | 415.142g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 76.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4 |
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