1-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C23H33FN2O4 — CID 69475768

About 1-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

1-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 69475768) has the molecular formula C23H33FN2O4 and a molecular weight of 420.53 g/mol. Its IUPAC name is 1-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 69475768
• Molecular Formula: C23H33FN2O4
• Molecular Weight: 420.53 g/mol
• Exact Mass: 420.24
• IUPAC Name: 1-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
• SMILES: O=C(NC1(C(=O)O)CCCCC1)c1cc2c(n(CCCCF)c1=O)CCCCCC2
• InChI: InChI=1S/C23H33FN2O4/c24-14-8-9-15-26-19-11-5-2-1-4-10-17(19)16-18(21(26)28)20(27)25-23(22(29)30)12-6-3-7-13-23/h16H,1-15H2,(H,25,27)(H,29,30)
• InChIKey: CZXRGSBVTXLOSC-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 88.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.53
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 69475768) is 1-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCCC1)c1cc2c(n(CCCCF)c1=O)CCCCCC2.

What is the InChIKey of 1-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is CZXRGSBVTXLOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN2O4/c24-14-8-9-15-26-19-11-5-2-1-4-10-17(19)16-18(21(26)28)20(27)25-23(22(29)30)12-6-3-7-13-23/h16H,1-15H2,(H,25,27)(H,29,30).

What are the key properties of 1-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?

1-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 420.53 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69475768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).