(1R,2S,3S,3aS)-1-benzoyl-3-cyano-2-(3,4-dimethoxyphenyl)-7-fluoro-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide

C29H24FN3O4 — CID 26370963

IUPAC(1R,2S,3S,3aS)-1-benzoyl-3-cyano-2-(3,4-dimethoxyphenyl)-7-fluoro-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
SMILESCOc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@H]3[C@@]2(C#N)C(N)=O)cc1OC
InChIInChI=1S/C29H24FN3O4/c1-36-22-12-8-19(15-23(22)37-2)25-26(27(34)17-6-4-3-5-7-17)33-21-11-10-20(30)14-18(21)9-13-24(33)29(25,16-31)28(32)35/h3-15,24-26H,1-2H3,(H2,32,35)/t24-,25+,26+,29+/m0/s1
InChIKeyLTRMVIJAKVNGSJ-YIPGRGJBSA-N
MW497.53 g/mol
LogP4.09
Rot. Bonds6

About (1R,2S,3S,3aS)-1-benzoyl-3-cyano-2-(3,4-dimethoxyphenyl)-7-fluoro-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide

(1R,2S,3S,3aS)-1-benzoyl-3-cyano-2-(3,4-dimethoxyphenyl)-7-fluoro-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide (PubChem CID 26370963) has the molecular formula C29H24FN3O4 and a molecular weight of 497.53 g/mol. Its IUPAC name is (1R,2S,3S,3aS)-1-benzoyl-3-cyano-2-(3,4-dimethoxyphenyl)-7-fluoro-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide.

Molecular Properties

Compound Name(1R,2S,3S,3aS)-1-benzoyl-3-cyano-2-(3,4-dimethoxyphenyl)-7-fluoro-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
PubChem CID26370963
Molecular FormulaC29H24FN3O4
Molecular Weight497.53 g/mol
Exact Mass497.18
IUPAC Name(1R,2S,3S,3aS)-1-benzoyl-3-cyano-2-(3,4-dimethoxyphenyl)-7-fluoro-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
SMILESCOc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@H]3[C@@]2(C#N)C(N)=O)cc1OC
InChIInChI=1S/C29H24FN3O4/c1-36-22-12-8-19(15-23(22)37-2)25-26(27(34)17-6-4-3-5-7-17)33-21-11-10-20(30)14-18(21)9-13-24(33)29(25,16-31)28(32)35/h3-15,24-26H,1-2H3,(H2,32,35)/t24-,25+,26+,29+/m0/s1
InChIKeyLTRMVIJAKVNGSJ-YIPGRGJBSA-N
XLogP4.09
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2S,3S,3aS)-1-benzoyl-3-cyano-2-(3,4-dimethoxyphenyl)-7-fluoro-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide with MolForge

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Related Compounds

(1R,2S,3R,3aS)-1-benzoyl-3-cyano-2-(3,4-dimethoxyphenyl)-7-fluoro-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 124818520
(1R,2S,3R,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 124817217
1-benzoyl-3-cyano-7-fluoro-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 5304311
(1R,2S,3R,3aR)-1-benzoyl-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 124825038
(1R,2S,3S,3aR)-3-cyano-1-(4-fluorobenzoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 98401570
(1S,2S,3aR)-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 18531657
(1S,2R,3R,3aR)-3-cyano-1-(3-methoxybenzoyl)-7-methyl-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 51508092
(1S,2R,3R,3aS)-3-cyano-1-(3-methoxybenzoyl)-7-methyl-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 25300891
2-(3,4-dimethoxyphenyl)-7-fluoro-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 4916362
(1R,2S,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 124787253
2-(4-chlorophenyl)-3-cyano-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 5304305
(1R,2R,3aS)-1-(4-chlorobenzoyl)-2-(3,4-dimethoxyphenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 100877264

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,3aS)-1-benzoyl-3-cyano-2-(3,4-dimethoxyphenyl)-7-fluoro-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide?
The IUPAC name of (1R,2S,3S,3aS)-1-benzoyl-3-cyano-2-(3,4-dimethoxyphenyl)-7-fluoro-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide (CID 26370963) is (1R,2S,3S,3aS)-1-benzoyl-3-cyano-2-(3,4-dimethoxyphenyl)-7-fluoro-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide.
What is the SMILES notation for (1R,2S,3S,3aS)-1-benzoyl-3-cyano-2-(3,4-dimethoxyphenyl)-7-fluoro-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide?
The canonical SMILES for (1R,2S,3S,3aS)-1-benzoyl-3-cyano-2-(3,4-dimethoxyphenyl)-7-fluoro-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide is COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@H]3[C@@]2(C#N)C(N)=O)cc1OC.
What is the InChIKey of (1R,2S,3S,3aS)-1-benzoyl-3-cyano-2-(3,4-dimethoxyphenyl)-7-fluoro-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide?
The InChIKey is LTRMVIJAKVNGSJ-YIPGRGJBSA-N. The full InChI is InChI=1S/C29H24FN3O4/c1-36-22-12-8-19(15-23(22)37-2)25-26(27(34)17-6-4-3-5-7-17)33-21-11-10-20(30)14-18(21)9-13-24(33)29(25,16-31)28(32)35/h3-15,24-26H,1-2H3,(H2,32,35)/t24-,25+,26+,29+/m0/s1.
What are the key properties of (1R,2S,3S,3aS)-1-benzoyl-3-cyano-2-(3,4-dimethoxyphenyl)-7-fluoro-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide?
(1R,2S,3S,3aS)-1-benzoyl-3-cyano-2-(3,4-dimethoxyphenyl)-7-fluoro-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide has a molecular weight of 497.53 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,3aS)-1-benzoyl-3-cyano-2-(3,4-dimethoxyphenyl)-7-fluoro-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide is sourced from PubChem (CID 26370963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).