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

C32H29ClN2O2 — CID 143199536

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

7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[3-[2-(2-methylphenyl)phenyl]propyl]-3H-1,4-benzodiazepin-2-one (PubChem CID 143199536) has the molecular formula C32H29ClN2O2 and a molecular weight of 509.05 g/mol. Its IUPAC name is 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[3-[2-(2-methylphenyl)phenyl]propyl]-3H-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[3-[2-(2-methylphenyl)phenyl]propyl]-3H-1,4-benzodiazepin-2-one
• PubChem CID: 143199536
• Molecular Formula: C32H29ClN2O2
• Molecular Weight: 509.05 g/mol
• Exact Mass: 508.19
• IUPAC Name: 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[3-[2-(2-methylphenyl)phenyl]propyl]-3H-1,4-benzodiazepin-2-one
• SMILES: Cc1ccccc1-c1ccccc1CCCC1N=C(c2ccc(O)cc2)c2cc(Cl)ccc2N(C)C1=O
• InChI: InChI=1S/C32H29ClN2O2/c1-21-8-3-5-11-26(21)27-12-6-4-9-22(27)10-7-13-29-32(37)35(2)30-19-16-24(33)20-28(30)31(34-29)23-14-17-25(36)18-15-23/h3-6,8-9,11-12,14-20,29,36H,7,10,13H2,1-2H3
• InChIKey: PVFWBVKOFLXPAY-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 52.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.05
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[3-[2-(2-methylphenyl)phenyl]propyl]-3H-1,4-benzodiazepin-2-one?

The IUPAC name of 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[3-[2-(2-methylphenyl)phenyl]propyl]-3H-1,4-benzodiazepin-2-one (CID 143199536) is 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[3-[2-(2-methylphenyl)phenyl]propyl]-3H-1,4-benzodiazepin-2-one.

What is the SMILES notation for 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[3-[2-(2-methylphenyl)phenyl]propyl]-3H-1,4-benzodiazepin-2-one?

The canonical SMILES for 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[3-[2-(2-methylphenyl)phenyl]propyl]-3H-1,4-benzodiazepin-2-one is Cc1ccccc1-c1ccccc1CCCC1N=C(c2ccc(O)cc2)c2cc(Cl)ccc2N(C)C1=O.

What is the InChIKey of 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[3-[2-(2-methylphenyl)phenyl]propyl]-3H-1,4-benzodiazepin-2-one?

The InChIKey is PVFWBVKOFLXPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN2O2/c1-21-8-3-5-11-26(21)27-12-6-4-9-22(27)10-7-13-29-32(37)35(2)30-19-16-24(33)20-28(30)31(34-29)23-14-17-25(36)18-15-23/h3-6,8-9,11-12,14-20,29,36H,7,10,13H2,1-2H3.

What are the key properties of 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[3-[2-(2-methylphenyl)phenyl]propyl]-3H-1,4-benzodiazepin-2-one?

7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[3-[2-(2-methylphenyl)phenyl]propyl]-3H-1,4-benzodiazepin-2-one has a molecular weight of 509.05 g/mol, XLogP of 7.23, 6 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-[2-(2-methylphenyl)phenyl]propyl]-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 143199536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).