1-[5-[7-chloro-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]-2-pyridinyl]pyrrolidine-3-carboxamide

C26H22Cl3N5O2 — CID 46944838

About 1-[5-[7-chloro-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]-2-pyridinyl]pyrrolidine-3-carboxamide

1-[5-[7-chloro-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]-2-pyridinyl]pyrrolidine-3-carboxamide (PubChem CID 46944838) has the molecular formula C26H22Cl3N5O2 and a molecular weight of 542.85 g/mol. Its IUPAC name is 1-[5-[7-chloro-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]-2-pyridinyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[7-chloro-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]-2-pyridinyl]pyrrolidine-3-carboxamide
• PubChem CID: 46944838
• Molecular Formula: C26H22Cl3N5O2
• Molecular Weight: 542.85 g/mol
• Exact Mass: 541.08
• IUPAC Name: 1-[5-[7-chloro-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]-2-pyridinyl]pyrrolidine-3-carboxamide
• SMILES: NC(=O)C1CCN(c2ccc(C3=NC(Cc4ccc(Cl)cc4Cl)C(=O)Nc4ccc(Cl)cc43)cn2)C1
• InChI: InChI=1S/C26H22Cl3N5O2/c27-17-4-5-21-19(10-17)24(15-2-6-23(31-12-15)34-8-7-16(13-34)25(30)35)32-22(26(36)33-21)9-14-1-3-18(28)11-20(14)29/h1-6,10-12,16,22H,7-9,13H2,(H2,30,35)(H,33,36)
• InChIKey: OEVBLAGHWGLNOR-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 100.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.85
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-chloro-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]-2-pyridinyl]pyrrolidine-3-carboxamide?

The IUPAC name of 1-[5-[7-chloro-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]-2-pyridinyl]pyrrolidine-3-carboxamide (CID 46944838) is 1-[5-[7-chloro-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]-2-pyridinyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-[5-[7-chloro-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]-2-pyridinyl]pyrrolidine-3-carboxamide?

The canonical SMILES for 1-[5-[7-chloro-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]-2-pyridinyl]pyrrolidine-3-carboxamide is NC(=O)C1CCN(c2ccc(C3=NC(Cc4ccc(Cl)cc4Cl)C(=O)Nc4ccc(Cl)cc43)cn2)C1.

What is the InChIKey of 1-[5-[7-chloro-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]-2-pyridinyl]pyrrolidine-3-carboxamide?

The InChIKey is OEVBLAGHWGLNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl3N5O2/c27-17-4-5-21-19(10-17)24(15-2-6-23(31-12-15)34-8-7-16(13-34)25(30)35)32-22(26(36)33-21)9-14-1-3-18(28)11-20(14)29/h1-6,10-12,16,22H,7-9,13H2,(H2,30,35)(H,33,36).

What are the key properties of 1-[5-[7-chloro-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]-2-pyridinyl]pyrrolidine-3-carboxamide?

1-[5-[7-chloro-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]-2-pyridinyl]pyrrolidine-3-carboxamide has a molecular weight of 542.85 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[7-chloro-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]-2-pyridinyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 46944838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).