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

C19H15F3N2O2 — CID 176733611

IUPAC(3aS)-3a-hydroxy-7-methyl-1-phenyl-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1cc2c(cc1C(F)(F)F)C(=O)[C@]1(O)CCN(c3ccccc3)C1=N2
InChIInChI=1S/C19H15F3N2O2/c1-11-9-15-13(10-14(11)19(20,21)22)16(25)18(26)7-8-24(17(18)23-15)12-5-3-2-4-6-12/h2-6,9-10,26H,7-8H2,1H3/t18-/m1/s1
InChIKeyDTPKAARSODAMCH-GOSISDBHSA-N
MW360.34 g/mol
LogP3.88
Rot. Bonds1

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

(3aS)-3a-hydroxy-7-methyl-1-phenyl-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (PubChem CID 176733611) has the molecular formula C19H15F3N2O2 and a molecular weight of 360.34 g/mol. Its IUPAC name is (3aS)-3a-hydroxy-7-methyl-1-phenyl-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.

Molecular Properties

Compound Name(3aS)-3a-hydroxy-7-methyl-1-phenyl-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
PubChem CID176733611
Molecular FormulaC19H15F3N2O2
Molecular Weight360.34 g/mol
Exact Mass360.11
IUPAC Name(3aS)-3a-hydroxy-7-methyl-1-phenyl-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1cc2c(cc1C(F)(F)F)C(=O)[C@]1(O)CCN(c3ccccc3)C1=N2
InChIInChI=1S/C19H15F3N2O2/c1-11-9-15-13(10-14(11)19(20,21)22)16(25)18(26)7-8-24(17(18)23-15)12-5-3-2-4-6-12/h2-6,9-10,26H,7-8H2,1H3/t18-/m1/s1
InChIKeyDTPKAARSODAMCH-GOSISDBHSA-N
XLogP3.88
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-hydroxy-7-methyl-1-phenyl-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The IUPAC name of (3aS)-3a-hydroxy-7-methyl-1-phenyl-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (CID 176733611) is (3aS)-3a-hydroxy-7-methyl-1-phenyl-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.
What is the SMILES notation for (3aS)-3a-hydroxy-7-methyl-1-phenyl-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The canonical SMILES for (3aS)-3a-hydroxy-7-methyl-1-phenyl-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is Cc1cc2c(cc1C(F)(F)F)C(=O)[C@]1(O)CCN(c3ccccc3)C1=N2.
What is the InChIKey of (3aS)-3a-hydroxy-7-methyl-1-phenyl-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The InChIKey is DTPKAARSODAMCH-GOSISDBHSA-N. The full InChI is InChI=1S/C19H15F3N2O2/c1-11-9-15-13(10-14(11)19(20,21)22)16(25)18(26)7-8-24(17(18)23-15)12-5-3-2-4-6-12/h2-6,9-10,26H,7-8H2,1H3/t18-/m1/s1.
What are the key properties of (3aS)-3a-hydroxy-7-methyl-1-phenyl-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
(3aS)-3a-hydroxy-7-methyl-1-phenyl-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one has a molecular weight of 360.34 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3a-hydroxy-7-methyl-1-phenyl-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is sourced from PubChem (CID 176733611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).