(3aS)-3a-hydroxy-6-methyl-1-(3-methylphenyl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

C20H17F3N2O2 — CID 153374809

IUPAC(3aS)-3a-hydroxy-6-methyl-1-(3-methylphenyl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1cccc(N2CC[C@@]3(O)C(=O)c4cc(C)c(C(F)(F)F)cc4N=C23)c1
InChIInChI=1S/C20H17F3N2O2/c1-11-4-3-5-13(8-11)25-7-6-19(27)17(26)14-9-12(2)15(20(21,22)23)10-16(14)24-18(19)25/h3-5,8-10,27H,6-7H2,1-2H3/t19-/m1/s1
InChIKeyCVNZLHCMTXJADZ-LJQANCHMSA-N
MW374.36 g/mol
LogP4.19
Rot. Bonds1

About (3aS)-3a-hydroxy-6-methyl-1-(3-methylphenyl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

(3aS)-3a-hydroxy-6-methyl-1-(3-methylphenyl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (PubChem CID 153374809) has the molecular formula C20H17F3N2O2 and a molecular weight of 374.36 g/mol. Its IUPAC name is (3aS)-3a-hydroxy-6-methyl-1-(3-methylphenyl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.

Molecular Properties

Compound Name(3aS)-3a-hydroxy-6-methyl-1-(3-methylphenyl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
PubChem CID153374809
Molecular FormulaC20H17F3N2O2
Molecular Weight374.36 g/mol
Exact Mass374.12
IUPAC Name(3aS)-3a-hydroxy-6-methyl-1-(3-methylphenyl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1cccc(N2CC[C@@]3(O)C(=O)c4cc(C)c(C(F)(F)F)cc4N=C23)c1
InChIInChI=1S/C20H17F3N2O2/c1-11-4-3-5-13(8-11)25-7-6-19(27)17(26)14-9-12(2)15(20(21,22)23)10-16(14)24-18(19)25/h3-5,8-10,27H,6-7H2,1-2H3/t19-/m1/s1
InChIKeyCVNZLHCMTXJADZ-LJQANCHMSA-N
XLogP4.19
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS)-3a-hydroxy-7-methyl-1-phenyl-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 176733611
3a-hydroxy-6-methyl-1-(3-methylphenyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 166784532
4-[(3aS)-6-fluoro-3a-hydroxy-4-oxo-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile
CID 166787468
1-cinnolin-6-yl-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 166784533
(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 153374789
1-(1,2,3-benzothiadiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 166784522
(3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 148715088
4-[(3aS)-3a-hydroxy-4-oxo-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile
CID 151972696
N'-[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-2-pyridinyl]methanimidamide
CID 158452831
(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1H-indol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 156697055
(3aS)-1-(1-benzofuran-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 150857330
9-hydroxy-5-methyl-12-[4-(trifluoromethoxy)phenyl]-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one
CID 155783990

Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-hydroxy-6-methyl-1-(3-methylphenyl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The IUPAC name of (3aS)-3a-hydroxy-6-methyl-1-(3-methylphenyl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (CID 153374809) is (3aS)-3a-hydroxy-6-methyl-1-(3-methylphenyl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.
What is the SMILES notation for (3aS)-3a-hydroxy-6-methyl-1-(3-methylphenyl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The canonical SMILES for (3aS)-3a-hydroxy-6-methyl-1-(3-methylphenyl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is Cc1cccc(N2CC[C@@]3(O)C(=O)c4cc(C)c(C(F)(F)F)cc4N=C23)c1.
What is the InChIKey of (3aS)-3a-hydroxy-6-methyl-1-(3-methylphenyl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The InChIKey is CVNZLHCMTXJADZ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H17F3N2O2/c1-11-4-3-5-13(8-11)25-7-6-19(27)17(26)14-9-12(2)15(20(21,22)23)10-16(14)24-18(19)25/h3-5,8-10,27H,6-7H2,1-2H3/t19-/m1/s1.
What are the key properties of (3aS)-3a-hydroxy-6-methyl-1-(3-methylphenyl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
(3aS)-3a-hydroxy-6-methyl-1-(3-methylphenyl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one has a molecular weight of 374.36 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3a-hydroxy-6-methyl-1-(3-methylphenyl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is sourced from PubChem (CID 153374809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).