1-[[4-[7-[4-[2-(diethylamino)ethylcarbamoyl]-5-methyl-1H-imidazol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluorophenyl]carbamoyl]cyclobutane-1-carboxylic acid

C31H35FN6O5 — CID 66981636

About 1-[[4-[7-[4-[2-(diethylamino)ethylcarbamoyl]-5-methyl-1H-imidazol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluorophenyl]carbamoyl]cyclobutane-1-carboxylic acid

1-[[4-[7-[4-[2-(diethylamino)ethylcarbamoyl]-5-methyl-1H-imidazol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluorophenyl]carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 66981636) has the molecular formula C31H35FN6O5 and a molecular weight of 590.66 g/mol. Its IUPAC name is 1-[[4-[7-[4-[2-(diethylamino)ethylcarbamoyl]-5-methyl-1H-imidazol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluorophenyl]carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[7-[4-[2-(diethylamino)ethylcarbamoyl]-5-methyl-1H-imidazol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluorophenyl]carbamoyl]cyclobutane-1-carboxylic acid
• PubChem CID: 66981636
• Molecular Formula: C31H35FN6O5
• Molecular Weight: 590.66 g/mol
• Exact Mass: 590.27
• IUPAC Name: 1-[[4-[7-[4-[2-(diethylamino)ethylcarbamoyl]-5-methyl-1H-imidazol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluorophenyl]carbamoyl]cyclobutane-1-carboxylic acid
• SMILES: CCN(CC)CCNC(=O)c1nc(-c2ccc(-c3ccc(NC(=O)C4(C(=O)O)CCC4)cc3F)c3c2C(=O)NC3)[nH]c1C
• InChI: InChI=1S/C31H35FN6O5/c1-4-38(5-2)14-13-33-28(40)25-17(3)35-26(37-25)21-10-9-19(22-16-34-27(39)24(21)22)20-8-7-18(15-23(20)32)36-29(41)31(30(42)43)11-6-12-31/h7-10,15H,4-6,11-14,16H2,1-3H3,(H,33,40)(H,34,39)(H,35,37)(H,36,41)(H,42,43)
• InChIKey: VGUGAKDZSCXFFL-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 156.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.66
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[7-[4-[2-(diethylamino)ethylcarbamoyl]-5-methyl-1H-imidazol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluorophenyl]carbamoyl]cyclobutane-1-carboxylic acid?

The IUPAC name of 1-[[4-[7-[4-[2-(diethylamino)ethylcarbamoyl]-5-methyl-1H-imidazol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluorophenyl]carbamoyl]cyclobutane-1-carboxylic acid (CID 66981636) is 1-[[4-[7-[4-[2-(diethylamino)ethylcarbamoyl]-5-methyl-1H-imidazol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluorophenyl]carbamoyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[[4-[7-[4-[2-(diethylamino)ethylcarbamoyl]-5-methyl-1H-imidazol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluorophenyl]carbamoyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[[4-[7-[4-[2-(diethylamino)ethylcarbamoyl]-5-methyl-1H-imidazol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluorophenyl]carbamoyl]cyclobutane-1-carboxylic acid is CCN(CC)CCNC(=O)c1nc(-c2ccc(-c3ccc(NC(=O)C4(C(=O)O)CCC4)cc3F)c3c2C(=O)NC3)[nH]c1C.

What is the InChIKey of 1-[[4-[7-[4-[2-(diethylamino)ethylcarbamoyl]-5-methyl-1H-imidazol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluorophenyl]carbamoyl]cyclobutane-1-carboxylic acid?

The InChIKey is VGUGAKDZSCXFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O5/c1-4-38(5-2)14-13-33-28(40)25-17(3)35-26(37-25)21-10-9-19(22-16-34-27(39)24(21)22)20-8-7-18(15-23(20)32)36-29(41)31(30(42)43)11-6-12-31/h7-10,15H,4-6,11-14,16H2,1-3H3,(H,33,40)(H,34,39)(H,35,37)(H,36,41)(H,42,43).

What are the key properties of 1-[[4-[7-[4-[2-(diethylamino)ethylcarbamoyl]-5-methyl-1H-imidazol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluorophenyl]carbamoyl]cyclobutane-1-carboxylic acid?

1-[[4-[7-[4-[2-(diethylamino)ethylcarbamoyl]-5-methyl-1H-imidazol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluorophenyl]carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 590.66 g/mol, XLogP of 3.70, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[7-[4-[2-(diethylamino)ethylcarbamoyl]-5-methyl-1H-imidazol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluorophenyl]carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 66981636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).