ethyl 2-chloro-7-(2,3-dichlorophenyl)-8-fluoro-6-(2-isocyanoethyl)-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate

C31H30Cl3FN4O4 — CID 171404692

About ethyl 2-chloro-7-(2,3-dichlorophenyl)-8-fluoro-6-(2-isocyanoethyl)-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate

ethyl 2-chloro-7-(2,3-dichlorophenyl)-8-fluoro-6-(2-isocyanoethyl)-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate (PubChem CID 171404692) has the molecular formula C31H30Cl3FN4O4 and a molecular weight of 647.96 g/mol. Its IUPAC name is ethyl 2-chloro-7-(2,3-dichlorophenyl)-8-fluoro-6-(2-isocyanoethyl)-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-chloro-7-(2,3-dichlorophenyl)-8-fluoro-6-(2-isocyanoethyl)-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate
• PubChem CID: 171404692
• Molecular Formula: C31H30Cl3FN4O4
• Molecular Weight: 647.96 g/mol
• Exact Mass: 646.13
• IUPAC Name: ethyl 2-chloro-7-(2,3-dichlorophenyl)-8-fluoro-6-(2-isocyanoethyl)-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate
• SMILES: [C-]#[N+]CCc1cc2c(N[C@H]3[C@@H]4C[C@H]3N(C(=O)OC(C)(C)C)C4)c(C(=O)OCC)c(Cl)nc2c(F)c1-c1cccc(Cl)c1Cl
• InChI: InChI=1S/C31H30Cl3FN4O4/c1-6-42-29(40)22-26(37-25-16-13-20(25)39(14-16)30(41)43-31(2,3)4)18-12-15(10-11-36-5)21(24(35)27(18)38-28(22)34)17-8-7-9-19(32)23(17)33/h7-9,12,16,20,25H,6,10-11,13-14H2,1-4H3,(H,37,38)/t16-,20-,25+/m1/s1
• InChIKey: MVCIAXCHWGFHAP-YNSGVOSJSA-N
• XLogP: 8.06
• TPSA: 85.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.96
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-7-(2,3-dichlorophenyl)-8-fluoro-6-(2-isocyanoethyl)-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate?

The IUPAC name of ethyl 2-chloro-7-(2,3-dichlorophenyl)-8-fluoro-6-(2-isocyanoethyl)-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate (CID 171404692) is ethyl 2-chloro-7-(2,3-dichlorophenyl)-8-fluoro-6-(2-isocyanoethyl)-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate.

What is the SMILES notation for ethyl 2-chloro-7-(2,3-dichlorophenyl)-8-fluoro-6-(2-isocyanoethyl)-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate?

The canonical SMILES for ethyl 2-chloro-7-(2,3-dichlorophenyl)-8-fluoro-6-(2-isocyanoethyl)-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate is [C-]#[N+]CCc1cc2c(N[C@H]3[C@@H]4C[C@H]3N(C(=O)OC(C)(C)C)C4)c(C(=O)OCC)c(Cl)nc2c(F)c1-c1cccc(Cl)c1Cl.

What is the InChIKey of ethyl 2-chloro-7-(2,3-dichlorophenyl)-8-fluoro-6-(2-isocyanoethyl)-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate?

The InChIKey is MVCIAXCHWGFHAP-YNSGVOSJSA-N. The full InChI is InChI=1S/C31H30Cl3FN4O4/c1-6-42-29(40)22-26(37-25-16-13-20(25)39(14-16)30(41)43-31(2,3)4)18-12-15(10-11-36-5)21(24(35)27(18)38-28(22)34)17-8-7-9-19(32)23(17)33/h7-9,12,16,20,25H,6,10-11,13-14H2,1-4H3,(H,37,38)/t16-,20-,25+/m1/s1.

What are the key properties of ethyl 2-chloro-7-(2,3-dichlorophenyl)-8-fluoro-6-(2-isocyanoethyl)-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate?

ethyl 2-chloro-7-(2,3-dichlorophenyl)-8-fluoro-6-(2-isocyanoethyl)-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate has a molecular weight of 647.96 g/mol, XLogP of 8.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-chloro-7-(2,3-dichlorophenyl)-8-fluoro-6-(2-isocyanoethyl)-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate is sourced from PubChem (CID 171404692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).