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

C19H16F3N3O3 — CID 151897149

IUPAC(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCOc1cc(N2CC[C@@]3(O)C(=O)c4cc(C)c(C(F)(F)F)cc4N=C23)ccn1
InChIInChI=1S/C19H16F3N3O3/c1-10-7-12-14(9-13(10)19(20,21)22)24-17-18(27,16(12)26)4-6-25(17)11-3-5-23-15(8-11)28-2/h3,5,7-9,27H,4,6H2,1-2H3/t18-/m1/s1
InChIKeySRZADGMZDKPZQQ-GOSISDBHSA-N
MW391.35 g/mol
LogP3.29
Rot. Bonds2

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

(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (PubChem CID 151897149) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is (3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.

Molecular Properties

Compound Name(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
PubChem CID151897149
Molecular FormulaC19H16F3N3O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Name(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCOc1cc(N2CC[C@@]3(O)C(=O)c4cc(C)c(C(F)(F)F)cc4N=C23)ccn1
InChIInChI=1S/C19H16F3N3O3/c1-10-7-12-14(9-13(10)19(20,21)22)24-17-18(27,16(12)26)4-6-25(17)11-3-5-23-15(8-11)28-2/h3,5,7-9,27H,4,6H2,1-2H3/t18-/m1/s1
InChIKeySRZADGMZDKPZQQ-GOSISDBHSA-N
XLogP3.29
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The IUPAC name of (3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (CID 151897149) is (3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.
What is the SMILES notation for (3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The canonical SMILES for (3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is COc1cc(N2CC[C@@]3(O)C(=O)c4cc(C)c(C(F)(F)F)cc4N=C23)ccn1.
What is the InChIKey of (3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The InChIKey is SRZADGMZDKPZQQ-GOSISDBHSA-N. The full InChI is InChI=1S/C19H16F3N3O3/c1-10-7-12-14(9-13(10)19(20,21)22)24-17-18(27,16(12)26)4-6-25(17)11-3-5-23-15(8-11)28-2/h3,5,7-9,27H,4,6H2,1-2H3/t18-/m1/s1.
What are the key properties of (3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one has a molecular weight of 391.35 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is sourced from PubChem (CID 151897149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).