4-(1,3-benzodioxol-5-yl)-2-hydroxy-7,7-dimethyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one

C24H22F3NO5S — CID 139228815

IUPAC4-(1,3-benzodioxol-5-yl)-2-hydroxy-7,7-dimethyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(O)(C(F)(F)F)C(C(=O)c1cccs1)C2c1ccc2c(c1)OCO2
InChIInChI=1S/C24H22F3NO5S/c1-22(2)9-13-19(14(29)10-22)18(12-5-6-15-16(8-12)33-11-32-15)20(21(30)17-4-3-7-34-17)23(31,28-13)24(25,26)27/h3-8,18,20,28,31H,9-11H2,1-2H3
InChIKeyQAMMYKDBYVFAHK-UHFFFAOYSA-N
MW493.50 g/mol
LogP4.56
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yl)-2-hydroxy-7,7-dimethyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one

4-(1,3-benzodioxol-5-yl)-2-hydroxy-7,7-dimethyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one (PubChem CID 139228815) has the molecular formula C24H22F3NO5S and a molecular weight of 493.50 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-hydroxy-7,7-dimethyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-hydroxy-7,7-dimethyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one
PubChem CID139228815
Molecular FormulaC24H22F3NO5S
Molecular Weight493.50 g/mol
Exact Mass493.12
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-hydroxy-7,7-dimethyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(O)(C(F)(F)F)C(C(=O)c1cccs1)C2c1ccc2c(c1)OCO2
InChIInChI=1S/C24H22F3NO5S/c1-22(2)9-13-19(14(29)10-22)18(12-5-6-15-16(8-12)33-11-32-15)20(21(30)17-4-3-7-34-17)23(31,28-13)24(25,26)27/h3-8,18,20,28,31H,9-11H2,1-2H3
InChIKeyQAMMYKDBYVFAHK-UHFFFAOYSA-N
XLogP4.56
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(1,3-benzodioxol-5-yl)-2-hydroxy-7,7-dimethyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one with MolForge

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Related Compounds

2-hydroxy-7,7-dimethyl-4-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one
CID 139228806
(4R,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51709193
[(4R,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 27044167
(6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1224659
(4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-5-benzoyl-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6548643
(4R,5R,6R)-4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 35043792
4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 11631043
(4R)-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7075014
(4R,5S,6R)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 40807304
6-(1,3-benzodioxol-5-yl)-2-benzoyl-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2896837
(4R,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7126260
(4R,5R,6R)-6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51451119

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-hydroxy-7,7-dimethyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-hydroxy-7,7-dimethyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one (CID 139228815) is 4-(1,3-benzodioxol-5-yl)-2-hydroxy-7,7-dimethyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-hydroxy-7,7-dimethyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-hydroxy-7,7-dimethyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one is CC1(C)CC(=O)C2=C(C1)NC(O)(C(F)(F)F)C(C(=O)c1cccs1)C2c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-hydroxy-7,7-dimethyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one?
The InChIKey is QAMMYKDBYVFAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO5S/c1-22(2)9-13-19(14(29)10-22)18(12-5-6-15-16(8-12)33-11-32-15)20(21(30)17-4-3-7-34-17)23(31,28-13)24(25,26)27/h3-8,18,20,28,31H,9-11H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-hydroxy-7,7-dimethyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one?
4-(1,3-benzodioxol-5-yl)-2-hydroxy-7,7-dimethyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one has a molecular weight of 493.50 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-hydroxy-7,7-dimethyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one is sourced from PubChem (CID 139228815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).