1-[1-[[5-(4-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]cyclopent-3-ene-1-carboxamide

C28H31ClN4O3 — CID 10279018

About 1-[1-[[5-(4-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]cyclopent-3-ene-1-carboxamide

1-[1-[[5-(4-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]cyclopent-3-ene-1-carboxamide (PubChem CID 10279018) has the molecular formula C28H31ClN4O3 and a molecular weight of 507.03 g/mol. Its IUPAC name is 1-[1-[[5-(4-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]cyclopent-3-ene-1-carboxamide.

Molecular Properties

• Compound Name: 1-[1-[[5-(4-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]cyclopent-3-ene-1-carboxamide
• PubChem CID: 10279018
• Molecular Formula: C28H31ClN4O3
• Molecular Weight: 507.03 g/mol
• Exact Mass: 506.21
• IUPAC Name: 1-[1-[[5-(4-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]cyclopent-3-ene-1-carboxamide
• SMILES: CC(C)CC(C(=O)NC1N=C(c2ccc(Cl)cc2)c2ccccc2N(C)C1=O)C1(C(N)=O)CC=CC1
• InChI: InChI=1S/C28H31ClN4O3/c1-17(2)16-21(28(27(30)36)14-6-7-15-28)25(34)32-24-26(35)33(3)22-9-5-4-8-20(22)23(31-24)18-10-12-19(29)13-11-18/h4-13,17,21,24H,14-16H2,1-3H3,(H2,30,36)(H,32,34)
• InChIKey: DPRYBXBSBIZXIE-UHFFFAOYSA-N
• XLogP: 4.08
• 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	507.03
LogP ≤ 5	4.08
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 1-[1-[[5-(4-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]cyclopent-3-ene-1-carboxamide?

The IUPAC name of 1-[1-[[5-(4-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]cyclopent-3-ene-1-carboxamide (CID 10279018) is 1-[1-[[5-(4-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]cyclopent-3-ene-1-carboxamide.

What is the SMILES notation for 1-[1-[[5-(4-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]cyclopent-3-ene-1-carboxamide?

The canonical SMILES for 1-[1-[[5-(4-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]cyclopent-3-ene-1-carboxamide is CC(C)CC(C(=O)NC1N=C(c2ccc(Cl)cc2)c2ccccc2N(C)C1=O)C1(C(N)=O)CC=CC1.

What is the InChIKey of 1-[1-[[5-(4-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]cyclopent-3-ene-1-carboxamide?

The InChIKey is DPRYBXBSBIZXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O3/c1-17(2)16-21(28(27(30)36)14-6-7-15-28)25(34)32-24-26(35)33(3)22-9-5-4-8-20(22)23(31-24)18-10-12-19(29)13-11-18/h4-13,17,21,24H,14-16H2,1-3H3,(H2,30,36)(H,32,34).

What are the key properties of 1-[1-[[5-(4-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]cyclopent-3-ene-1-carboxamide?

1-[1-[[5-(4-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]cyclopent-3-ene-1-carboxamide has a molecular weight of 507.03 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[5-(4-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]cyclopent-3-ene-1-carboxamide is sourced from PubChem (CID 10279018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).