1-benzo[b][1]benzazepin-11-yl-3-(3-hydroxyanilino)propan-1-one

C23H20N2O2 — CID 44817549

IUPAC1-benzo[b][1]benzazepin-11-yl-3-(3-hydroxyanilino)propan-1-one
SMILESO=C(CCNc1cccc(O)c1)N1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C23H20N2O2/c26-20-9-5-8-19(16-20)24-15-14-23(27)25-21-10-3-1-6-17(21)12-13-18-7-2-4-11-22(18)25/h1-13,16,24,26H,14-15H2
InChIKeySMOCEBFZGZPGIU-UHFFFAOYSA-N
MW356.43 g/mol
LogP5.04
Rot. Bonds4

About 1-benzo[b][1]benzazepin-11-yl-3-(3-hydroxyanilino)propan-1-one

1-benzo[b][1]benzazepin-11-yl-3-(3-hydroxyanilino)propan-1-one (PubChem CID 44817549) has the molecular formula C23H20N2O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-benzo[b][1]benzazepin-11-yl-3-(3-hydroxyanilino)propan-1-one.

Molecular Properties

Compound Name1-benzo[b][1]benzazepin-11-yl-3-(3-hydroxyanilino)propan-1-one
PubChem CID44817549
Molecular FormulaC23H20N2O2
Molecular Weight356.43 g/mol
Exact Mass356.15
IUPAC Name1-benzo[b][1]benzazepin-11-yl-3-(3-hydroxyanilino)propan-1-one
SMILESO=C(CCNc1cccc(O)c1)N1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C23H20N2O2/c26-20-9-5-8-19(16-20)24-15-14-23(27)25-21-10-3-1-6-17(21)12-13-18-7-2-4-11-22(18)25/h1-13,16,24,26H,14-15H2
InChIKeySMOCEBFZGZPGIU-UHFFFAOYSA-N
XLogP5.04
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.43
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzo[b][1]benzazepin-11-yl-3-(3-hydroxyanilino)propan-1-one?
The IUPAC name of 1-benzo[b][1]benzazepin-11-yl-3-(3-hydroxyanilino)propan-1-one (CID 44817549) is 1-benzo[b][1]benzazepin-11-yl-3-(3-hydroxyanilino)propan-1-one.
What is the SMILES notation for 1-benzo[b][1]benzazepin-11-yl-3-(3-hydroxyanilino)propan-1-one?
The canonical SMILES for 1-benzo[b][1]benzazepin-11-yl-3-(3-hydroxyanilino)propan-1-one is O=C(CCNc1cccc(O)c1)N1c2ccccc2C=Cc2ccccc21.
What is the InChIKey of 1-benzo[b][1]benzazepin-11-yl-3-(3-hydroxyanilino)propan-1-one?
The InChIKey is SMOCEBFZGZPGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2/c26-20-9-5-8-19(16-20)24-15-14-23(27)25-21-10-3-1-6-17(21)12-13-18-7-2-4-11-22(18)25/h1-13,16,24,26H,14-15H2.
What are the key properties of 1-benzo[b][1]benzazepin-11-yl-3-(3-hydroxyanilino)propan-1-one?
1-benzo[b][1]benzazepin-11-yl-3-(3-hydroxyanilino)propan-1-one has a molecular weight of 356.43 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzo[b][1]benzazepin-11-yl-3-(3-hydroxyanilino)propan-1-one is sourced from PubChem (CID 44817549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).