(6aR)-5-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-6-one

C20H18ClF3N2O — CID 7084945

IUPAC(6aR)-5-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-6-one
SMILESO=C1[C@H]2CCCCN2c2ccc(C(F)(F)F)cc2N1Cc1ccccc1Cl
InChIInChI=1S/C20H18ClF3N2O/c21-15-6-2-1-5-13(15)12-26-18-11-14(20(22,23)24)8-9-16(18)25-10-4-3-7-17(25)19(26)27/h1-2,5-6,8-9,11,17H,3-4,7,10,12H2/t17-/m1/s1
InChIKeyLSJOOLHEEPOPMT-QGZVFWFLSA-N
MW394.82 g/mol
LogP5.26
Rot. Bonds2

About (6aR)-5-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-6-one

(6aR)-5-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-6-one (PubChem CID 7084945) has the molecular formula C20H18ClF3N2O and a molecular weight of 394.82 g/mol. Its IUPAC name is (6aR)-5-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-6-one.

Molecular Properties

Compound Name(6aR)-5-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-6-one
PubChem CID7084945
Molecular FormulaC20H18ClF3N2O
Molecular Weight394.82 g/mol
Exact Mass394.11
IUPAC Name(6aR)-5-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-6-one
SMILESO=C1[C@H]2CCCCN2c2ccc(C(F)(F)F)cc2N1Cc1ccccc1Cl
InChIInChI=1S/C20H18ClF3N2O/c21-15-6-2-1-5-13(15)12-26-18-11-14(20(22,23)24)8-9-16(18)25-10-4-3-7-17(25)19(26)27/h1-2,5-6,8-9,11,17H,3-4,7,10,12H2/t17-/m1/s1
InChIKeyLSJOOLHEEPOPMT-QGZVFWFLSA-N
XLogP5.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.82
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6aR)-5-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-6-one?
The IUPAC name of (6aR)-5-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-6-one (CID 7084945) is (6aR)-5-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-6-one.
What is the SMILES notation for (6aR)-5-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-6-one?
The canonical SMILES for (6aR)-5-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-6-one is O=C1[C@H]2CCCCN2c2ccc(C(F)(F)F)cc2N1Cc1ccccc1Cl.
What is the InChIKey of (6aR)-5-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-6-one?
The InChIKey is LSJOOLHEEPOPMT-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18ClF3N2O/c21-15-6-2-1-5-13(15)12-26-18-11-14(20(22,23)24)8-9-16(18)25-10-4-3-7-17(25)19(26)27/h1-2,5-6,8-9,11,17H,3-4,7,10,12H2/t17-/m1/s1.
What are the key properties of (6aR)-5-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-6-one?
(6aR)-5-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-6-one has a molecular weight of 394.82 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-5-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-6-one is sourced from PubChem (CID 7084945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).