(2R)-N-[7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide;prop-1-ene

C27H32ClFN4O3 — CID 142005608

About (2R)-N-[7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide;prop-1-ene

(2R)-N-[7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide;prop-1-ene (PubChem CID 142005608) has the molecular formula C27H32ClFN4O3 and a molecular weight of 515.03 g/mol. Its IUPAC name is (2R)-N-[7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide;prop-1-ene.

Molecular Properties

• Compound Name: (2R)-N-[7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide;prop-1-ene
• PubChem CID: 142005608
• Molecular Formula: C27H32ClFN4O3
• Molecular Weight: 515.03 g/mol
• Exact Mass: 514.21
• IUPAC Name: (2R)-N-[7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide;prop-1-ene
• SMILES: C=CC.CC(C)C[C@H](CC(N)=O)C(=O)NC1N=C(c2ccccc2F)c2cc(Cl)ccc2N(C)C1=O
• InChI: InChI=1S/C24H26ClFN4O3.C3H6/c1-13(2)10-14(11-20(27)31)23(32)29-22-24(33)30(3)19-9-8-15(25)12-17(19)21(28-22)16-6-4-5-7-18(16)26;1-3-2/h4-9,12-14,22H,10-11H2,1-3H3,(H2,27,31)(H,29,32);3H,1H2,2H3/t14-,22?;/m1./s1
• InChIKey: TXQQUXBXDSPLNO-FLDRLHLJSA-N
• XLogP: 4.47
• TPSA: 104.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.03
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide;prop-1-ene?

The IUPAC name of (2R)-N-[7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide;prop-1-ene (CID 142005608) is (2R)-N-[7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide;prop-1-ene.

What is the SMILES notation for (2R)-N-[7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide;prop-1-ene?

The canonical SMILES for (2R)-N-[7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide;prop-1-ene is C=CC.CC(C)C[C@H](CC(N)=O)C(=O)NC1N=C(c2ccccc2F)c2cc(Cl)ccc2N(C)C1=O.

What is the InChIKey of (2R)-N-[7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide;prop-1-ene?

The InChIKey is TXQQUXBXDSPLNO-FLDRLHLJSA-N. The full InChI is InChI=1S/C24H26ClFN4O3.C3H6/c1-13(2)10-14(11-20(27)31)23(32)29-22-24(33)30(3)19-9-8-15(25)12-17(19)21(28-22)16-6-4-5-7-18(16)26;1-3-2/h4-9,12-14,22H,10-11H2,1-3H3,(H2,27,31)(H,29,32);3H,1H2,2H3/t14-,22?;/m1./s1.

What are the key properties of (2R)-N-[7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide;prop-1-ene?

(2R)-N-[7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide;prop-1-ene has a molecular weight of 515.03 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide;prop-1-ene is sourced from PubChem (CID 142005608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).