[2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C27H25F3N2O5 — CID 166357644

IUPAC[2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESO=C1CCc2cc(C(=O)COC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)c3ccc(F)cc3F)c(F)cc2N1
InChIInChI=1S/C27H25F3N2O5/c28-16-6-7-17(19(29)11-16)26(35)32-22-4-2-1-3-15(22)10-23(32)27(36)37-13-24(33)18-9-14-5-8-25(34)31-21(14)12-20(18)30/h6-7,9,11-12,15,22-23H,1-5,8,10,13H2,(H,31,34)/t15-,22-,23-/m0/s1
InChIKeyRGBBYLSZUVXMFS-MPMWTEJESA-N
MW514.50 g/mol
LogP4.19
Rot. Bonds5

About [2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

[2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 166357644) has the molecular formula C27H25F3N2O5 and a molecular weight of 514.50 g/mol. Its IUPAC name is [2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Name[2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID166357644
Molecular FormulaC27H25F3N2O5
Molecular Weight514.50 g/mol
Exact Mass514.17
IUPAC Name[2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESO=C1CCc2cc(C(=O)COC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)c3ccc(F)cc3F)c(F)cc2N1
InChIInChI=1S/C27H25F3N2O5/c28-16-6-7-17(19(29)11-16)26(35)32-22-4-2-1-3-15(22)10-23(32)27(36)37-13-24(33)18-9-14-5-8-25(34)31-21(14)12-20(18)30/h6-7,9,11-12,15,22-23H,1-5,8,10,13H2,(H,31,34)/t15-,22-,23-/m0/s1
InChIKeyRGBBYLSZUVXMFS-MPMWTEJESA-N
XLogP4.19
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4-aminopiperidin-1-yl)-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone
CID 119376379
(4-fluoro-1H-benzimidazol-2-yl)methyl (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 167774968
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone
CID 119486758
6-(cyclopentanecarbonyl)-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 43457549
1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 119389835
2-[2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethoxy]acetic acid
CID 61327398
1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119389834
N-(3-amino-2-methylpropyl)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119997928
(2S,3aR,7aS)-1-(4-chloro-2-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98731267
1-(2,4-difluorobenzoyl)-N-piperidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119428559
[2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 166204591
4-[2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethoxy]benzonitrile
CID 47044616

Frequently Asked Questions

What is the IUPAC name of [2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of [2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 166357644) is [2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for [2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for [2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is O=C1CCc2cc(C(=O)COC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)c3ccc(F)cc3F)c(F)cc2N1.
What is the InChIKey of [2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is RGBBYLSZUVXMFS-MPMWTEJESA-N. The full InChI is InChI=1S/C27H25F3N2O5/c28-16-6-7-17(19(29)11-16)26(35)32-22-4-2-1-3-15(22)10-23(32)27(36)37-13-24(33)18-9-14-5-8-25(34)31-21(14)12-20(18)30/h6-7,9,11-12,15,22-23H,1-5,8,10,13H2,(H,31,34)/t15-,22-,23-/m0/s1.
What are the key properties of [2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
[2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 514.50 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethyl] (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 166357644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).