N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide

C25H40ClFN4O4 — CID 155633916

About N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide

N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide (PubChem CID 155633916) has the molecular formula C25H40ClFN4O4 and a molecular weight of 515.07 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide
• PubChem CID: 155633916
• Molecular Formula: C25H40ClFN4O4
• Molecular Weight: 515.07 g/mol
• Exact Mass: 514.27
• IUPAC Name: N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide
• SMILES: O=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CNC4CCCCC4N3)(CC1)C(O)C2
• InChI: InChI=1S/C25H40ClFN4O4/c26-16-6-5-15(11-17(16)27)35-14-22(33)30-24-7-9-25(10-8-24,21(32)12-24)31-23(34)20-13-28-18-3-1-2-4-19(18)29-20/h15-21,28-29,32H,1-14H2,(H,30,33)(H,31,34)
• InChIKey: OLHPHEBKFZPZRD-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 111.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.07
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide?

The IUPAC name of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide (CID 155633916) is N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide.

What is the SMILES notation for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide?

The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide is O=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CNC4CCCCC4N3)(CC1)C(O)C2.

What is the InChIKey of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide?

The InChIKey is OLHPHEBKFZPZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40ClFN4O4/c26-16-6-5-15(11-17(16)27)35-14-22(33)30-24-7-9-25(10-8-24,21(32)12-24)31-23(34)20-13-28-18-3-1-2-4-19(18)29-20/h15-21,28-29,32H,1-14H2,(H,30,33)(H,31,34).

What are the key properties of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide?

N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide has a molecular weight of 515.07 g/mol, XLogP of 1.42, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide is sourced from PubChem (CID 155633916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).