6-[2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetyl]-2-methoxycarbonyl-6-azaspiro[3.4]octane-8-carboxylic acid

C28H29FN4O7 — CID 167892952

About 6-[2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetyl]-2-methoxycarbonyl-6-azaspiro[3.4]octane-8-carboxylic acid

6-[2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetyl]-2-methoxycarbonyl-6-azaspiro[3.4]octane-8-carboxylic acid (PubChem CID 167892952) has the molecular formula C28H29FN4O7 and a molecular weight of 552.56 g/mol. Its IUPAC name is 6-[2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetyl]-2-methoxycarbonyl-6-azaspiro[3.4]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetyl]-2-methoxycarbonyl-6-azaspiro[3.4]octane-8-carboxylic acid
• PubChem CID: 167892952
• Molecular Formula: C28H29FN4O7
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.20
• IUPAC Name: 6-[2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetyl]-2-methoxycarbonyl-6-azaspiro[3.4]octane-8-carboxylic acid
• SMILES: COC(=O)C1CC2(C1)CN(C(=O)C(=O)N1CCc3c(cccc3NC(=O)Nc3ccccc3F)C1)CC2C(=O)O
• InChI: InChI=1S/C28H29FN4O7/c1-40-26(38)17-11-28(12-17)15-33(14-19(28)25(36)37)24(35)23(34)32-10-9-18-16(13-32)5-4-8-21(18)30-27(39)31-22-7-3-2-6-20(22)29/h2-8,17,19H,9-15H2,1H3,(H,36,37)(H2,30,31,39)
• InChIKey: ZOVYJSXTMNRCSW-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 145.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetyl]-2-methoxycarbonyl-6-azaspiro[3.4]octane-8-carboxylic acid?

The IUPAC name of 6-[2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetyl]-2-methoxycarbonyl-6-azaspiro[3.4]octane-8-carboxylic acid (CID 167892952) is 6-[2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetyl]-2-methoxycarbonyl-6-azaspiro[3.4]octane-8-carboxylic acid.

What is the SMILES notation for 6-[2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetyl]-2-methoxycarbonyl-6-azaspiro[3.4]octane-8-carboxylic acid?

The canonical SMILES for 6-[2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetyl]-2-methoxycarbonyl-6-azaspiro[3.4]octane-8-carboxylic acid is COC(=O)C1CC2(C1)CN(C(=O)C(=O)N1CCc3c(cccc3NC(=O)Nc3ccccc3F)C1)CC2C(=O)O.

What is the InChIKey of 6-[2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetyl]-2-methoxycarbonyl-6-azaspiro[3.4]octane-8-carboxylic acid?

The InChIKey is ZOVYJSXTMNRCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O7/c1-40-26(38)17-11-28(12-17)15-33(14-19(28)25(36)37)24(35)23(34)32-10-9-18-16(13-32)5-4-8-21(18)30-27(39)31-22-7-3-2-6-20(22)29/h2-8,17,19H,9-15H2,1H3,(H,36,37)(H2,30,31,39).

What are the key properties of 6-[2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetyl]-2-methoxycarbonyl-6-azaspiro[3.4]octane-8-carboxylic acid?

6-[2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetyl]-2-methoxycarbonyl-6-azaspiro[3.4]octane-8-carboxylic acid has a molecular weight of 552.56 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetyl]-2-methoxycarbonyl-6-azaspiro[3.4]octane-8-carboxylic acid is sourced from PubChem (CID 167892952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).