ethyl (3R,10'S,11'R,14'R)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxo-4'-(trifluoromethoxy)spiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate

C34H28Cl2F4N4O4 — CID 129271311

About ethyl (3R,10'S,11'R,14'R)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxo-4'-(trifluoromethoxy)spiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate

ethyl (3R,10'S,11'R,14'R)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxo-4'-(trifluoromethoxy)spiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate (PubChem CID 129271311) has the molecular formula C34H28Cl2F4N4O4 and a molecular weight of 703.52 g/mol. Its IUPAC name is ethyl (3R,10'S,11'R,14'R)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxo-4'-(trifluoromethoxy)spiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R,10'S,11'R,14'R)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxo-4'-(trifluoromethoxy)spiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate
• PubChem CID: 129271311
• Molecular Formula: C34H28Cl2F4N4O4
• Molecular Weight: 703.52 g/mol
• Exact Mass: 702.14
• IUPAC Name: ethyl (3R,10'S,11'R,14'R)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxo-4'-(trifluoromethoxy)spiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate
• SMILES: CCOC(=O)c1cc2nc3n(c2cc1OC(F)(F)F)C[C@H]1[C@@H]3[C@H](c2cccc(Cl)c2F)[C@@]2(Cc3ccc(Cl)cc3NC2=O)N1CC1CC1
• InChI: InChI=1S/C34H28Cl2F4N4O4/c1-2-47-31(45)20-11-23-24(12-26(20)48-34(38,39)40)43-15-25-27(30(43)41-23)28(19-4-3-5-21(36)29(19)37)33(44(25)14-16-6-7-16)13-17-8-9-18(35)10-22(17)42-32(33)46/h3-5,8-12,16,25,27-28H,2,6-7,13-15H2,1H3,(H,42,46)/t25-,27+,28-,33+/m0/s1
• InChIKey: XZDKBMCJCAUCAX-JLLCTVPFSA-N
• XLogP: 7.47
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.52
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,10'S,11'R,14'R)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxo-4'-(trifluoromethoxy)spiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate?

The IUPAC name of ethyl (3R,10'S,11'R,14'R)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxo-4'-(trifluoromethoxy)spiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate (CID 129271311) is ethyl (3R,10'S,11'R,14'R)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxo-4'-(trifluoromethoxy)spiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate.

What is the SMILES notation for ethyl (3R,10'S,11'R,14'R)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxo-4'-(trifluoromethoxy)spiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate?

The canonical SMILES for ethyl (3R,10'S,11'R,14'R)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxo-4'-(trifluoromethoxy)spiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate is CCOC(=O)c1cc2nc3n(c2cc1OC(F)(F)F)C[C@H]1[C@@H]3[C@H](c2cccc(Cl)c2F)[C@@]2(Cc3ccc(Cl)cc3NC2=O)N1CC1CC1.

What is the InChIKey of ethyl (3R,10'S,11'R,14'R)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxo-4'-(trifluoromethoxy)spiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate?

The InChIKey is XZDKBMCJCAUCAX-JLLCTVPFSA-N. The full InChI is InChI=1S/C34H28Cl2F4N4O4/c1-2-47-31(45)20-11-23-24(12-26(20)48-34(38,39)40)43-15-25-27(30(43)41-23)28(19-4-3-5-21(36)29(19)37)33(44(25)14-16-6-7-16)13-17-8-9-18(35)10-22(17)42-32(33)46/h3-5,8-12,16,25,27-28H,2,6-7,13-15H2,1H3,(H,42,46)/t25-,27+,28-,33+/m0/s1.

What are the key properties of ethyl (3R,10'S,11'R,14'R)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxo-4'-(trifluoromethoxy)spiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate?

ethyl (3R,10'S,11'R,14'R)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxo-4'-(trifluoromethoxy)spiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate has a molecular weight of 703.52 g/mol, XLogP of 7.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R,10'S,11'R,14'R)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxo-4'-(trifluoromethoxy)spiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate is sourced from PubChem (CID 129271311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).