(2-hydroxy-2-methylpropyl) 2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]acetate

C31H35FN2O4 — CID 146207889

About (2-hydroxy-2-methylpropyl) 2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]acetate

(2-hydroxy-2-methylpropyl) 2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]acetate (PubChem CID 146207889) has the molecular formula C31H35FN2O4 and a molecular weight of 518.63 g/mol. Its IUPAC name is (2-hydroxy-2-methylpropyl) 2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]acetate.

Molecular Properties

• Compound Name: (2-hydroxy-2-methylpropyl) 2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]acetate
• PubChem CID: 146207889
• Molecular Formula: C31H35FN2O4
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.26
• IUPAC Name: (2-hydroxy-2-methylpropyl) 2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]acetate
• SMILES: Cc1ccc(-c2c(C)c3c(c(C)c2CC(=O)OCC(C)(C)O)NC(=O)N(Cc2ccc(F)cc2)CC3)cc1
• InChI: InChI=1S/C31H35FN2O4/c1-19-6-10-23(11-7-19)28-20(2)25-14-15-34(17-22-8-12-24(32)13-9-22)30(36)33-29(25)21(3)26(28)16-27(35)38-18-31(4,5)37/h6-13,37H,14-18H2,1-5H3,(H,33,36)
• InChIKey: VUZXTVQKYVMOBB-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methylpropyl) 2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]acetate?

The IUPAC name of (2-hydroxy-2-methylpropyl) 2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]acetate (CID 146207889) is (2-hydroxy-2-methylpropyl) 2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]acetate.

What is the SMILES notation for (2-hydroxy-2-methylpropyl) 2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]acetate?

The canonical SMILES for (2-hydroxy-2-methylpropyl) 2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]acetate is Cc1ccc(-c2c(C)c3c(c(C)c2CC(=O)OCC(C)(C)O)NC(=O)N(Cc2ccc(F)cc2)CC3)cc1.

What is the InChIKey of (2-hydroxy-2-methylpropyl) 2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]acetate?

The InChIKey is VUZXTVQKYVMOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2O4/c1-19-6-10-23(11-7-19)28-20(2)25-14-15-34(17-22-8-12-24(32)13-9-22)30(36)33-29(25)21(3)26(28)16-27(35)38-18-31(4,5)37/h6-13,37H,14-18H2,1-5H3,(H,33,36).

What are the key properties of (2-hydroxy-2-methylpropyl) 2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]acetate?

(2-hydroxy-2-methylpropyl) 2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]acetate has a molecular weight of 518.63 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-hydroxy-2-methylpropyl) 2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]acetate is sourced from PubChem (CID 146207889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).