[(2R)-1-(3,4-dichlorophenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C25H27Cl2N3O4 — CID 143112402

About [(2R)-1-(3,4-dichlorophenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-1-(3,4-dichlorophenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 143112402) has the molecular formula C25H27Cl2N3O4 and a molecular weight of 504.41 g/mol. Its IUPAC name is [(2R)-1-(3,4-dichlorophenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-(3,4-dichlorophenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 143112402
• Molecular Formula: C25H27Cl2N3O4
• Molecular Weight: 504.41 g/mol
• Exact Mass: 503.14
• IUPAC Name: [(2R)-1-(3,4-dichlorophenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CC(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)OC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C25H27Cl2N3O4/c1-16(31)23(15-17-6-7-20(26)21(27)14-17)34-25(33)29-11-9-19(10-12-29)30-13-8-18-4-2-3-5-22(18)28-24(30)32/h2-7,14,19,23H,8-13,15H2,1H3,(H,28,32)/t23-/m1/s1
• InChIKey: AXTBSFSFMCLKTC-HSZRJFAPSA-N
• XLogP: 5.18
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.41
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dichlorophenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-1-(3,4-dichlorophenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 143112402) is [(2R)-1-(3,4-dichlorophenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-1-(3,4-dichlorophenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-1-(3,4-dichlorophenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CC(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)OC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.

What is the InChIKey of [(2R)-1-(3,4-dichlorophenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is AXTBSFSFMCLKTC-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27Cl2N3O4/c1-16(31)23(15-17-6-7-20(26)21(27)14-17)34-25(33)29-11-9-19(10-12-29)30-13-8-18-4-2-3-5-22(18)28-24(30)32/h2-7,14,19,23H,8-13,15H2,1H3,(H,28,32)/t23-/m1/s1.

What are the key properties of [(2R)-1-(3,4-dichlorophenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-1-(3,4-dichlorophenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 504.41 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(3,4-dichlorophenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 143112402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).