N-[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3-oxo-1H-isoindol-2-yl)propanamide

C26H20BrClN4O3 — CID 6423267

About N-[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3-oxo-1H-isoindol-2-yl)propanamide

N-[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3-oxo-1H-isoindol-2-yl)propanamide (PubChem CID 6423267) has the molecular formula C26H20BrClN4O3 and a molecular weight of 551.83 g/mol. Its IUPAC name is N-[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3-oxo-1H-isoindol-2-yl)propanamide.

Molecular Properties

• Compound Name: N-[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3-oxo-1H-isoindol-2-yl)propanamide
• PubChem CID: 6423267
• Molecular Formula: C26H20BrClN4O3
• Molecular Weight: 551.83 g/mol
• Exact Mass: 550.04
• IUPAC Name: N-[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3-oxo-1H-isoindol-2-yl)propanamide
• SMILES: O=C(CCN1Cc2ccccc2C1=O)NC1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O
• InChI: InChI=1S/C26H20BrClN4O3/c27-16-9-10-21-19(13-16)23(18-7-3-4-8-20(18)28)31-24(25(34)29-21)30-22(33)11-12-32-14-15-5-1-2-6-17(15)26(32)35/h1-10,13,24H,11-12,14H2,(H,29,34)(H,30,33)
• InChIKey: SGHGFBUYIVOQDX-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.83
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3-oxo-1H-isoindol-2-yl)propanamide?

The IUPAC name of N-[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3-oxo-1H-isoindol-2-yl)propanamide (CID 6423267) is N-[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3-oxo-1H-isoindol-2-yl)propanamide.

What is the SMILES notation for N-[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3-oxo-1H-isoindol-2-yl)propanamide?

The canonical SMILES for N-[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3-oxo-1H-isoindol-2-yl)propanamide is O=C(CCN1Cc2ccccc2C1=O)NC1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O.

What is the InChIKey of N-[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3-oxo-1H-isoindol-2-yl)propanamide?

The InChIKey is SGHGFBUYIVOQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrClN4O3/c27-16-9-10-21-19(13-16)23(18-7-3-4-8-20(18)28)31-24(25(34)29-21)30-22(33)11-12-32-14-15-5-1-2-6-17(15)26(32)35/h1-10,13,24H,11-12,14H2,(H,29,34)(H,30,33).

What are the key properties of N-[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3-oxo-1H-isoindol-2-yl)propanamide?

N-[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3-oxo-1H-isoindol-2-yl)propanamide has a molecular weight of 551.83 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3-oxo-1H-isoindol-2-yl)propanamide is sourced from PubChem (CID 6423267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).