(3aS)-5-[(3-methoxyphenyl)methyl]-7-(trifluoromethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one

C20H19F3N2O2 — CID 1473495

IUPAC(3aS)-5-[(3-methoxyphenyl)methyl]-7-(trifluoromethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
SMILESCOc1cccc(CN2C(=O)[C@@H]3CCCN3c3ccc(C(F)(F)F)cc32)c1
InChIInChI=1S/C20H19F3N2O2/c1-27-15-5-2-4-13(10-15)12-25-18-11-14(20(21,22)23)7-8-16(18)24-9-3-6-17(24)19(25)26/h2,4-5,7-8,10-11,17H,3,6,9,12H2,1H3/t17-/m0/s1
InChIKeyYUGLTJPZKUHVQB-KRWDZBQOSA-N
MW376.38 g/mol
LogP4.23
Rot. Bonds3

About (3aS)-5-[(3-methoxyphenyl)methyl]-7-(trifluoromethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one

(3aS)-5-[(3-methoxyphenyl)methyl]-7-(trifluoromethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one (PubChem CID 1473495) has the molecular formula C20H19F3N2O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is (3aS)-5-[(3-methoxyphenyl)methyl]-7-(trifluoromethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one.

Molecular Properties

Compound Name(3aS)-5-[(3-methoxyphenyl)methyl]-7-(trifluoromethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
PubChem CID1473495
Molecular FormulaC20H19F3N2O2
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Name(3aS)-5-[(3-methoxyphenyl)methyl]-7-(trifluoromethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
SMILESCOc1cccc(CN2C(=O)[C@@H]3CCCN3c3ccc(C(F)(F)F)cc32)c1
InChIInChI=1S/C20H19F3N2O2/c1-27-15-5-2-4-13(10-15)12-25-18-11-14(20(21,22)23)7-8-16(18)24-9-3-6-17(24)19(25)26/h2,4-5,7-8,10-11,17H,3,6,9,12H2,1H3/t17-/m0/s1
InChIKeyYUGLTJPZKUHVQB-KRWDZBQOSA-N
XLogP4.23
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS)-5-[(3-methoxyphenyl)methyl]-7-(trifluoromethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one?
The IUPAC name of (3aS)-5-[(3-methoxyphenyl)methyl]-7-(trifluoromethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one (CID 1473495) is (3aS)-5-[(3-methoxyphenyl)methyl]-7-(trifluoromethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one.
What is the SMILES notation for (3aS)-5-[(3-methoxyphenyl)methyl]-7-(trifluoromethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one?
The canonical SMILES for (3aS)-5-[(3-methoxyphenyl)methyl]-7-(trifluoromethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one is COc1cccc(CN2C(=O)[C@@H]3CCCN3c3ccc(C(F)(F)F)cc32)c1.
What is the InChIKey of (3aS)-5-[(3-methoxyphenyl)methyl]-7-(trifluoromethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one?
The InChIKey is YUGLTJPZKUHVQB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19F3N2O2/c1-27-15-5-2-4-13(10-15)12-25-18-11-14(20(21,22)23)7-8-16(18)24-9-3-6-17(24)19(25)26/h2,4-5,7-8,10-11,17H,3,6,9,12H2,1H3/t17-/m0/s1.
What are the key properties of (3aS)-5-[(3-methoxyphenyl)methyl]-7-(trifluoromethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one?
(3aS)-5-[(3-methoxyphenyl)methyl]-7-(trifluoromethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one has a molecular weight of 376.38 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-5-[(3-methoxyphenyl)methyl]-7-(trifluoromethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one is sourced from PubChem (CID 1473495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).