2-(2-phenyl-3H-1,5-benzodiazepin-4-yl)phenol

C21H16N2O — CID 702996

IUPAC2-(2-phenyl-3H-1,5-benzodiazepin-4-yl)phenol
SMILESOc1ccccc1C1=Nc2ccccc2N=C(c2ccccc2)C1
InChIInChI=1S/C21H16N2O/c24-21-13-7-4-10-16(21)20-14-19(15-8-2-1-3-9-15)22-17-11-5-6-12-18(17)23-20/h1-13,24H,14H2
InChIKeyKAHVHCFQIWBPBS-UHFFFAOYSA-N
MW312.37 g/mol
LogP5.04
Rot. Bonds2

About 2-(2-phenyl-3H-1,5-benzodiazepin-4-yl)phenol

2-(2-phenyl-3H-1,5-benzodiazepin-4-yl)phenol (PubChem CID 702996) has the molecular formula C21H16N2O and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-(2-phenyl-3H-1,5-benzodiazepin-4-yl)phenol.

Molecular Properties

Compound Name2-(2-phenyl-3H-1,5-benzodiazepin-4-yl)phenol
PubChem CID702996
Molecular FormulaC21H16N2O
Molecular Weight312.37 g/mol
Exact Mass312.13
IUPAC Name2-(2-phenyl-3H-1,5-benzodiazepin-4-yl)phenol
SMILESOc1ccccc1C1=Nc2ccccc2N=C(c2ccccc2)C1
InChIInChI=1S/C21H16N2O/c24-21-13-7-4-10-16(21)20-14-19(15-8-2-1-3-9-15)22-17-11-5-6-12-18(17)23-20/h1-13,24H,14H2
InChIKeyKAHVHCFQIWBPBS-UHFFFAOYSA-N
XLogP5.04
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.37
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-phenyl-3H-1,5-benzodiazepin-4-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenyl-3H-1,5-benzodiazepin-4-yl)phenol?
The IUPAC name of 2-(2-phenyl-3H-1,5-benzodiazepin-4-yl)phenol (CID 702996) is 2-(2-phenyl-3H-1,5-benzodiazepin-4-yl)phenol.
What is the SMILES notation for 2-(2-phenyl-3H-1,5-benzodiazepin-4-yl)phenol?
The canonical SMILES for 2-(2-phenyl-3H-1,5-benzodiazepin-4-yl)phenol is Oc1ccccc1C1=Nc2ccccc2N=C(c2ccccc2)C1.
What is the InChIKey of 2-(2-phenyl-3H-1,5-benzodiazepin-4-yl)phenol?
The InChIKey is KAHVHCFQIWBPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O/c24-21-13-7-4-10-16(21)20-14-19(15-8-2-1-3-9-15)22-17-11-5-6-12-18(17)23-20/h1-13,24H,14H2.
What are the key properties of 2-(2-phenyl-3H-1,5-benzodiazepin-4-yl)phenol?
2-(2-phenyl-3H-1,5-benzodiazepin-4-yl)phenol has a molecular weight of 312.37 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenyl-3H-1,5-benzodiazepin-4-yl)phenol is sourced from PubChem (CID 702996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).