(3aS,9bS)-2-benzyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one

C19H17F3N2O — CID 69059901

IUPAC(3aS,9bS)-2-benzyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
SMILESO=C1Nc2c(cccc2C(F)(F)F)[C@H]2CN(Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C19H17F3N2O/c20-19(21,22)16-8-4-7-13-14-10-24(9-12-5-2-1-3-6-12)11-15(14)18(25)23-17(13)16/h1-8,14-15H,9-11H2,(H,23,25)/t14-,15-/m1/s1
InChIKeyXKAYKKNKLDPVQQ-HUUCEWRRSA-N
MW346.35 g/mol
LogP3.87
Rot. Bonds2

About (3aS,9bS)-2-benzyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one

(3aS,9bS)-2-benzyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one (PubChem CID 69059901) has the molecular formula C19H17F3N2O and a molecular weight of 346.35 g/mol. Its IUPAC name is (3aS,9bS)-2-benzyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one.

Molecular Properties

Compound Name(3aS,9bS)-2-benzyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
PubChem CID69059901
Molecular FormulaC19H17F3N2O
Molecular Weight346.35 g/mol
Exact Mass346.13
IUPAC Name(3aS,9bS)-2-benzyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
SMILESO=C1Nc2c(cccc2C(F)(F)F)[C@H]2CN(Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C19H17F3N2O/c20-19(21,22)16-8-4-7-13-14-10-24(9-12-5-2-1-3-6-12)11-15(14)18(25)23-17(13)16/h1-8,14-15H,9-11H2,(H,23,25)/t14-,15-/m1/s1
InChIKeyXKAYKKNKLDPVQQ-HUUCEWRRSA-N
XLogP3.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-2-benzyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one?
The IUPAC name of (3aS,9bS)-2-benzyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one (CID 69059901) is (3aS,9bS)-2-benzyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one.
What is the SMILES notation for (3aS,9bS)-2-benzyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one?
The canonical SMILES for (3aS,9bS)-2-benzyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one is O=C1Nc2c(cccc2C(F)(F)F)[C@H]2CN(Cc3ccccc3)C[C@@H]12.
What is the InChIKey of (3aS,9bS)-2-benzyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one?
The InChIKey is XKAYKKNKLDPVQQ-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H17F3N2O/c20-19(21,22)16-8-4-7-13-14-10-24(9-12-5-2-1-3-6-12)11-15(14)18(25)23-17(13)16/h1-8,14-15H,9-11H2,(H,23,25)/t14-,15-/m1/s1.
What are the key properties of (3aS,9bS)-2-benzyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one?
(3aS,9bS)-2-benzyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one has a molecular weight of 346.35 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-2-benzyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one is sourced from PubChem (CID 69059901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).