4-[(3aS)-6-fluoro-3a-hydroxy-4-oxo-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile

C19H11F4N3O2 — CID 166787468

IUPAC4-[(3aS)-6-fluoro-3a-hydroxy-4-oxo-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CC[C@@]3(O)C(=O)c4cc(F)c(C(F)(F)F)cc4N=C23)cc1
InChIInChI=1S/C19H11F4N3O2/c20-14-7-12-15(8-13(14)19(21,22)23)25-17-18(28,16(12)27)5-6-26(17)11-3-1-10(9-24)2-4-11/h1-4,7-8,28H,5-6H2/t18-/m1/s1
InChIKeyRBRSNRQVFTXAAO-GOSISDBHSA-N
MW389.31 g/mol
LogP3.58
Rot. Bonds1

About 4-[(3aS)-6-fluoro-3a-hydroxy-4-oxo-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile

4-[(3aS)-6-fluoro-3a-hydroxy-4-oxo-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile (PubChem CID 166787468) has the molecular formula C19H11F4N3O2 and a molecular weight of 389.31 g/mol. Its IUPAC name is 4-[(3aS)-6-fluoro-3a-hydroxy-4-oxo-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3aS)-6-fluoro-3a-hydroxy-4-oxo-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile
PubChem CID166787468
Molecular FormulaC19H11F4N3O2
Molecular Weight389.31 g/mol
Exact Mass389.08
IUPAC Name4-[(3aS)-6-fluoro-3a-hydroxy-4-oxo-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CC[C@@]3(O)C(=O)c4cc(F)c(C(F)(F)F)cc4N=C23)cc1
InChIInChI=1S/C19H11F4N3O2/c20-14-7-12-15(8-13(14)19(21,22)23)25-17-18(28,16(12)27)5-6-26(17)11-3-1-10(9-24)2-4-11/h1-4,7-8,28H,5-6H2/t18-/m1/s1
InChIKeyRBRSNRQVFTXAAO-GOSISDBHSA-N
XLogP3.58
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.31
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS)-6-fluoro-3a-hydroxy-4-oxo-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile?
The IUPAC name of 4-[(3aS)-6-fluoro-3a-hydroxy-4-oxo-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile (CID 166787468) is 4-[(3aS)-6-fluoro-3a-hydroxy-4-oxo-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3aS)-6-fluoro-3a-hydroxy-4-oxo-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3aS)-6-fluoro-3a-hydroxy-4-oxo-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile is N#Cc1ccc(N2CC[C@@]3(O)C(=O)c4cc(F)c(C(F)(F)F)cc4N=C23)cc1.
What is the InChIKey of 4-[(3aS)-6-fluoro-3a-hydroxy-4-oxo-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile?
The InChIKey is RBRSNRQVFTXAAO-GOSISDBHSA-N. The full InChI is InChI=1S/C19H11F4N3O2/c20-14-7-12-15(8-13(14)19(21,22)23)25-17-18(28,16(12)27)5-6-26(17)11-3-1-10(9-24)2-4-11/h1-4,7-8,28H,5-6H2/t18-/m1/s1.
What are the key properties of 4-[(3aS)-6-fluoro-3a-hydroxy-4-oxo-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile?
4-[(3aS)-6-fluoro-3a-hydroxy-4-oxo-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile has a molecular weight of 389.31 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS)-6-fluoro-3a-hydroxy-4-oxo-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile is sourced from PubChem (CID 166787468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).