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

C25H39ClF2N4O4 — CID 147611675

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

N-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide (PubChem CID 147611675) has the molecular formula C25H39ClF2N4O4 and a molecular weight of 533.06 g/mol. Its IUPAC name is N-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide
• PubChem CID: 147611675
• Molecular Formula: C25H39ClF2N4O4
• Molecular Weight: 533.06 g/mol
• Exact Mass: 532.26
• IUPAC Name: N-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide
• SMILES: O=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CNC4CC(F)CCC4N3)(CC1)[C@@H](O)C2
• InChI: InChI=1S/C25H39ClF2N4O4/c26-16-3-2-15(10-17(16)28)36-13-22(34)31-24-5-7-25(8-6-24,21(33)11-24)32-23(35)20-12-29-19-9-14(27)1-4-18(19)30-20/h14-21,29-30,33H,1-13H2,(H,31,34)(H,32,35)/t14?,15?,16?,17?,18?,19?,20?,21-,24?,25?/m0/s1
• InChIKey: FJNBTQPNDHINQZ-RKVIIZAFSA-N
• XLogP: 1.37
• TPSA: 111.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.06
LogP ≤ 5	1.37
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-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide?

The IUPAC name of N-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide (CID 147611675) is N-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide.

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

The canonical SMILES for N-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide is O=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CNC4CC(F)CCC4N3)(CC1)[C@@H](O)C2.

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

The InChIKey is FJNBTQPNDHINQZ-RKVIIZAFSA-N. The full InChI is InChI=1S/C25H39ClF2N4O4/c26-16-3-2-15(10-17(16)28)36-13-22(34)31-24-5-7-25(8-6-24,21(33)11-24)32-23(35)20-12-29-19-9-14(27)1-4-18(19)30-20/h14-21,29-30,33H,1-13H2,(H,31,34)(H,32,35)/t14?,15?,16?,17?,18?,19?,20?,21-,24?,25?/m0/s1.

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

N-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide has a molecular weight of 533.06 g/mol, XLogP of 1.37, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide is sourced from PubChem (CID 147611675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).