2-(cyclopropylmethyl)-6,6,6-trifluoro-2-[(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid

C26H25F4N3O4 — CID 90083173

About 2-(cyclopropylmethyl)-6,6,6-trifluoro-2-[(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid

2-(cyclopropylmethyl)-6,6,6-trifluoro-2-[(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid (PubChem CID 90083173) has the molecular formula C26H25F4N3O4 and a molecular weight of 519.50 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-6,6,6-trifluoro-2-[(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid.

Molecular Properties

• Compound Name: 2-(cyclopropylmethyl)-6,6,6-trifluoro-2-[(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid
• PubChem CID: 90083173
• Molecular Formula: C26H25F4N3O4
• Molecular Weight: 519.50 g/mol
• Exact Mass: 519.18
• IUPAC Name: 2-(cyclopropylmethyl)-6,6,6-trifluoro-2-[(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid
• SMILES: O=C1Nc2c(F)cccc2C(c2ccccc2)=NC1NC(=O)C(CCCC(F)(F)F)(CC1CC1)C(=O)O
• InChI: InChI=1S/C26H25F4N3O4/c27-18-9-4-8-17-19(16-6-2-1-3-7-16)31-21(22(34)32-20(17)18)33-23(35)25(24(36)37,14-15-10-11-15)12-5-13-26(28,29)30/h1-4,6-9,15,21H,5,10-14H2,(H,32,34)(H,33,35)(H,36,37)
• InChIKey: GDQLSXTWSVIDCK-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 107.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.50
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-6,6,6-trifluoro-2-[(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid?

The IUPAC name of 2-(cyclopropylmethyl)-6,6,6-trifluoro-2-[(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid (CID 90083173) is 2-(cyclopropylmethyl)-6,6,6-trifluoro-2-[(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid.

What is the SMILES notation for 2-(cyclopropylmethyl)-6,6,6-trifluoro-2-[(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid?

The canonical SMILES for 2-(cyclopropylmethyl)-6,6,6-trifluoro-2-[(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid is O=C1Nc2c(F)cccc2C(c2ccccc2)=NC1NC(=O)C(CCCC(F)(F)F)(CC1CC1)C(=O)O.

What is the InChIKey of 2-(cyclopropylmethyl)-6,6,6-trifluoro-2-[(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid?

The InChIKey is GDQLSXTWSVIDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N3O4/c27-18-9-4-8-17-19(16-6-2-1-3-7-16)31-21(22(34)32-20(17)18)33-23(35)25(24(36)37,14-15-10-11-15)12-5-13-26(28,29)30/h1-4,6-9,15,21H,5,10-14H2,(H,32,34)(H,33,35)(H,36,37).

What are the key properties of 2-(cyclopropylmethyl)-6,6,6-trifluoro-2-[(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid?

2-(cyclopropylmethyl)-6,6,6-trifluoro-2-[(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid has a molecular weight of 519.50 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylmethyl)-6,6,6-trifluoro-2-[(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid is sourced from PubChem (CID 90083173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).