7-chloro-5-(4-hydroxy-3-methylphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one

C28H23ClN2O2 — CID 135539064

About 7-chloro-5-(4-hydroxy-3-methylphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one

7-chloro-5-(4-hydroxy-3-methylphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 135539064) has the molecular formula C28H23ClN2O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is 7-chloro-5-(4-hydroxy-3-methylphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 7-chloro-5-(4-hydroxy-3-methylphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one
• PubChem CID: 135539064
• Molecular Formula: C28H23ClN2O2
• Molecular Weight: 454.96 g/mol
• Exact Mass: 454.14
• IUPAC Name: 7-chloro-5-(4-hydroxy-3-methylphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one
• SMILES: Cc1cc(C2=NC(Cc3ccc4ccccc4c3)C(=O)N(C)c3ccc(Cl)cc32)ccc1O
• InChI: InChI=1S/C28H23ClN2O2/c1-17-13-21(9-12-26(17)32)27-23-16-22(29)10-11-25(23)31(2)28(33)24(30-27)15-18-7-8-19-5-3-4-6-20(19)14-18/h3-14,16,24,32H,15H2,1-2H3
• InChIKey: NMWVPNSAJKTVQU-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 52.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.96
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(4-hydroxy-3-methylphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one?

The IUPAC name of 7-chloro-5-(4-hydroxy-3-methylphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one (CID 135539064) is 7-chloro-5-(4-hydroxy-3-methylphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one.

What is the SMILES notation for 7-chloro-5-(4-hydroxy-3-methylphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one?

The canonical SMILES for 7-chloro-5-(4-hydroxy-3-methylphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one is Cc1cc(C2=NC(Cc3ccc4ccccc4c3)C(=O)N(C)c3ccc(Cl)cc32)ccc1O.

What is the InChIKey of 7-chloro-5-(4-hydroxy-3-methylphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one?

The InChIKey is NMWVPNSAJKTVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O2/c1-17-13-21(9-12-26(17)32)27-23-16-22(29)10-11-25(23)31(2)28(33)24(30-27)15-18-7-8-19-5-3-4-6-20(19)14-18/h3-14,16,24,32H,15H2,1-2H3.

What are the key properties of 7-chloro-5-(4-hydroxy-3-methylphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one?

7-chloro-5-(4-hydroxy-3-methylphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 454.96 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-5-(4-hydroxy-3-methylphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 135539064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).