(6aR)-4-(difluoromethyl)-N,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

C19H18F5N3O — CID 144653669

IUPAC(6aR)-4-(difluoromethyl)-N,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCNC(=O)C1C=C2c3cccc4c3c(c(C(F)(F)F)n4C(F)F)C[C@H]2N(C)C1
InChIInChI=1S/C19H18F5N3O/c1-25-17(28)9-6-11-10-4-3-5-13-15(10)12(7-14(11)26(2)8-9)16(19(22,23)24)27(13)18(20)21/h3-6,9,14,18H,7-8H2,1-2H3,(H,25,28)/t9?,14-/m1/s1
InChIKeyITHDFLLURMREBZ-IWSPRGBSSA-N
MW399.36 g/mol
LogP3.67
Rot. Bonds2

About (6aR)-4-(difluoromethyl)-N,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

(6aR)-4-(difluoromethyl)-N,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 144653669) has the molecular formula C19H18F5N3O and a molecular weight of 399.36 g/mol. Its IUPAC name is (6aR)-4-(difluoromethyl)-N,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR)-4-(difluoromethyl)-N,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
PubChem CID144653669
Molecular FormulaC19H18F5N3O
Molecular Weight399.36 g/mol
Exact Mass399.14
IUPAC Name(6aR)-4-(difluoromethyl)-N,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCNC(=O)C1C=C2c3cccc4c3c(c(C(F)(F)F)n4C(F)F)C[C@H]2N(C)C1
InChIInChI=1S/C19H18F5N3O/c1-25-17(28)9-6-11-10-4-3-5-13-15(10)12(7-14(11)26(2)8-9)16(19(22,23)24)27(13)18(20)21/h3-6,9,14,18H,7-8H2,1-2H3,(H,25,28)/t9?,14-/m1/s1
InChIKeyITHDFLLURMREBZ-IWSPRGBSSA-N
XLogP3.67
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6aR)-N,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 144653663
N-(1-hydroxypropan-2-yl)-4,5,7-trimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 144653620
5-bromo-N-(1-hydroxypropan-2-yl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 144653635
(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 90247733
(6aR,9R)-5-bromo-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid
CID 139604159
N'-ethyl-N'-(hydroxymethyl)-16-methyl-6,16-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1,7,9,11(19),12-pentaene-14-carbohydrazide
CID 129276760
(6aR,9R)-N,N-diethyl-5-fluoro-7-methyl-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 170763714
1-[(6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethyl 2,2-dimethylpropanoate
CID 169001426
(6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carbonyl chloride
CID 88808028
CID 172577975
CID 172577975
(6aR,9R)-5-fluoro-7-methyl-N-pentan-3-yl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 166091912
(6aR)-N-(4-hydroxybutyl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 67700350

Frequently Asked Questions

What is the IUPAC name of (6aR)-4-(difluoromethyl)-N,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR)-4-(difluoromethyl)-N,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 144653669) is (6aR)-4-(difluoromethyl)-N,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR)-4-(difluoromethyl)-N,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR)-4-(difluoromethyl)-N,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is CNC(=O)C1C=C2c3cccc4c3c(c(C(F)(F)F)n4C(F)F)C[C@H]2N(C)C1.
What is the InChIKey of (6aR)-4-(difluoromethyl)-N,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is ITHDFLLURMREBZ-IWSPRGBSSA-N. The full InChI is InChI=1S/C19H18F5N3O/c1-25-17(28)9-6-11-10-4-3-5-13-15(10)12(7-14(11)26(2)8-9)16(19(22,23)24)27(13)18(20)21/h3-6,9,14,18H,7-8H2,1-2H3,(H,25,28)/t9?,14-/m1/s1.
What are the key properties of (6aR)-4-(difluoromethyl)-N,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
(6aR)-4-(difluoromethyl)-N,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 399.36 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-4-(difluoromethyl)-N,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 144653669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).