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

C29H23ClN2O2 — CID 135466567

IUPAC7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(3-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(Cc2cccc(-c3ccccc3)c2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C29H23ClN2O2/c1-32-27-15-12-23(30)18-25(27)28(21-10-13-24(33)14-11-21)31-26(29(32)34)17-19-6-5-9-22(16-19)20-7-3-2-4-8-20/h2-16,18,26,33H,17H2,1H3
InChIKeyIEJZBZYBHYLFAZ-UHFFFAOYSA-N
MW466.97 g/mol
LogP6.14
Rot. Bonds4

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

7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(3-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one (PubChem CID 135466567) has the molecular formula C29H23ClN2O2 and a molecular weight of 466.97 g/mol. Its IUPAC name is 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(3-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(3-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
PubChem CID135466567
Molecular FormulaC29H23ClN2O2
Molecular Weight466.97 g/mol
Exact Mass466.14
IUPAC Name7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(3-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(Cc2cccc(-c3ccccc3)c2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C29H23ClN2O2/c1-32-27-15-12-23(30)18-25(27)28(21-10-13-24(33)14-11-21)31-26(29(32)34)17-19-6-5-9-22(16-19)20-7-3-2-4-8-20/h2-16,18,26,33H,17H2,1H3
InChIKeyIEJZBZYBHYLFAZ-UHFFFAOYSA-N
XLogP6.14
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.97
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(3-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(3-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one (CID 135466567) is 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(3-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(3-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(3-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one is CN1C(=O)C(Cc2cccc(-c3ccccc3)c2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(3-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The InChIKey is IEJZBZYBHYLFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O2/c1-32-27-15-12-23(30)18-25(27)28(21-10-13-24(33)14-11-21)31-26(29(32)34)17-19-6-5-9-22(16-19)20-7-3-2-4-8-20/h2-16,18,26,33H,17H2,1H3.
What are the key properties of 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(3-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(3-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one has a molecular weight of 466.97 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(3-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 135466567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).