3-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid

C26H24BrClF3N3O4 — CID 90083204

About 3-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid

3-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid (PubChem CID 90083204) has the molecular formula C26H24BrClF3N3O4 and a molecular weight of 614.85 g/mol. Its IUPAC name is 3-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid.

Molecular Properties

• Compound Name: 3-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid
• PubChem CID: 90083204
• Molecular Formula: C26H24BrClF3N3O4
• Molecular Weight: 614.85 g/mol
• Exact Mass: 613.06
• IUPAC Name: 3-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid
• SMILES: O=C1Nc2c(Br)cccc2C(c2ccc(Cl)cc2)=NC1NC(=O)C(CCC(F)(F)F)C(CC1CC1)C(=O)O
• InChI: InChI=1S/C26H24BrClF3N3O4/c27-19-3-1-2-17-20(14-6-8-15(28)9-7-14)32-22(24(36)33-21(17)19)34-23(35)16(10-11-26(29,30)31)18(25(37)38)12-13-4-5-13/h1-3,6-9,13,16,18,22H,4-5,10-12H2,(H,33,36)(H,34,35)(H,37,38)
• InChIKey: CWUVHZXOBCROGJ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 107.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.85
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid?

The IUPAC name of 3-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid (CID 90083204) is 3-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid.

What is the SMILES notation for 3-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid?

The canonical SMILES for 3-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid is O=C1Nc2c(Br)cccc2C(c2ccc(Cl)cc2)=NC1NC(=O)C(CCC(F)(F)F)C(CC1CC1)C(=O)O.

What is the InChIKey of 3-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid?

The InChIKey is CWUVHZXOBCROGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrClF3N3O4/c27-19-3-1-2-17-20(14-6-8-15(28)9-7-14)32-22(24(36)33-21(17)19)34-23(35)16(10-11-26(29,30)31)18(25(37)38)12-13-4-5-13/h1-3,6-9,13,16,18,22H,4-5,10-12H2,(H,33,36)(H,34,35)(H,37,38).

What are the key properties of 3-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid?

3-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid has a molecular weight of 614.85 g/mol, XLogP of 5.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid is sourced from PubChem (CID 90083204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).