7-chloro-5-(4-hydroxyphenyl)-3-methyl-3-[(2-phenylphenyl)methyl]-4,5-dihydro-1H-1,4-benzodiazepin-2-one

C29H25ClN2O2 — CID 24822853

IUPAC7-chloro-5-(4-hydroxyphenyl)-3-methyl-3-[(2-phenylphenyl)methyl]-4,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC1(Cc2ccccc2-c2ccccc2)NC(c2ccc(O)cc2)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C29H25ClN2O2/c1-29(18-21-9-5-6-10-24(21)19-7-3-2-4-8-19)28(34)31-26-16-13-22(30)17-25(26)27(32-29)20-11-14-23(33)15-12-20/h2-17,27,32-33H,18H2,1H3,(H,31,34)
InChIKeyLMHQQGQWVZOXFY-UHFFFAOYSA-N
MW468.98 g/mol
LogP6.35
Rot. Bonds4

About 7-chloro-5-(4-hydroxyphenyl)-3-methyl-3-[(2-phenylphenyl)methyl]-4,5-dihydro-1H-1,4-benzodiazepin-2-one

7-chloro-5-(4-hydroxyphenyl)-3-methyl-3-[(2-phenylphenyl)methyl]-4,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 24822853) has the molecular formula C29H25ClN2O2 and a molecular weight of 468.98 g/mol. Its IUPAC name is 7-chloro-5-(4-hydroxyphenyl)-3-methyl-3-[(2-phenylphenyl)methyl]-4,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(4-hydroxyphenyl)-3-methyl-3-[(2-phenylphenyl)methyl]-4,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID24822853
Molecular FormulaC29H25ClN2O2
Molecular Weight468.98 g/mol
Exact Mass468.16
IUPAC Name7-chloro-5-(4-hydroxyphenyl)-3-methyl-3-[(2-phenylphenyl)methyl]-4,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC1(Cc2ccccc2-c2ccccc2)NC(c2ccc(O)cc2)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C29H25ClN2O2/c1-29(18-21-9-5-6-10-24(21)19-7-3-2-4-8-19)28(34)31-26-16-13-22(30)17-25(26)27(32-29)20-11-14-23(33)15-12-20/h2-17,27,32-33H,18H2,1H3,(H,31,34)
InChIKeyLMHQQGQWVZOXFY-UHFFFAOYSA-N
XLogP6.35
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.98
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(4-hydroxyphenyl)-3-methyl-3-[(2-phenylphenyl)methyl]-4,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(4-hydroxyphenyl)-3-methyl-3-[(2-phenylphenyl)methyl]-4,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 24822853) is 7-chloro-5-(4-hydroxyphenyl)-3-methyl-3-[(2-phenylphenyl)methyl]-4,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(4-hydroxyphenyl)-3-methyl-3-[(2-phenylphenyl)methyl]-4,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(4-hydroxyphenyl)-3-methyl-3-[(2-phenylphenyl)methyl]-4,5-dihydro-1H-1,4-benzodiazepin-2-one is CC1(Cc2ccccc2-c2ccccc2)NC(c2ccc(O)cc2)c2cc(Cl)ccc2NC1=O.
What is the InChIKey of 7-chloro-5-(4-hydroxyphenyl)-3-methyl-3-[(2-phenylphenyl)methyl]-4,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is LMHQQGQWVZOXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O2/c1-29(18-21-9-5-6-10-24(21)19-7-3-2-4-8-19)28(34)31-26-16-13-22(30)17-25(26)27(32-29)20-11-14-23(33)15-12-20/h2-17,27,32-33H,18H2,1H3,(H,31,34).
What are the key properties of 7-chloro-5-(4-hydroxyphenyl)-3-methyl-3-[(2-phenylphenyl)methyl]-4,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-chloro-5-(4-hydroxyphenyl)-3-methyl-3-[(2-phenylphenyl)methyl]-4,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 468.98 g/mol, XLogP of 6.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(4-hydroxyphenyl)-3-methyl-3-[(2-phenylphenyl)methyl]-4,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 24822853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).