2-chloro-8-methyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one

C13H15ClN2O — CID 114426901

IUPAC2-chloro-8-methyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
SMILESCC1CCN2c3cc(Cl)ccc3NC(=O)C2C1
InChIInChI=1S/C13H15ClN2O/c1-8-4-5-16-11-7-9(14)2-3-10(11)15-13(17)12(16)6-8/h2-3,7-8,12H,4-6H2,1H3,(H,15,17)
InChIKeyXMFGDRVBAADVQE-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.90
Rot. Bonds

About 2-chloro-8-methyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one

2-chloro-8-methyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one (PubChem CID 114426901) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-chloro-8-methyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one.

Molecular Properties

Compound Name2-chloro-8-methyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
PubChem CID114426901
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name2-chloro-8-methyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
SMILESCC1CCN2c3cc(Cl)ccc3NC(=O)C2C1
InChIInChI=1S/C13H15ClN2O/c1-8-4-5-16-11-7-9(14)2-3-10(11)15-13(17)12(16)6-8/h2-3,7-8,12H,4-6H2,1H3,(H,15,17)
InChIKeyXMFGDRVBAADVQE-UHFFFAOYSA-N
XLogP2.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methoxy-8-methyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
CID 114426892
2,3,8-trimethyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
CID 114281493
3-fluoro-2,8-dimethyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
CID 103594512
4-chloro-8-methyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
CID 114426902
(6aR,8S)-8-amino-3-chloro-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 163154833
(6aS,8S)-8-amino-3-chloro-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 38345850
(6aR)-2-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 122561251
(6aS,8S)-8-amino-2-(4-chlorophenyl)-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 25390921
(6aS,8S)-2-chloro-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 15939165
(10R,11R,11aS)-2,10-dichloro-11-methyl-5,8,9,10,11,11a-hexahydropyrido[1,2-c]quinazolin-6-one
CID 10968067
3-(aminomethyl)-6-chloro-4-methyl-1,3-dihydroquinoxalin-2-one
CID 84624971
N-[(6aS,8R)-3-chloro-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-(methylamino)acetamide
CID 163142557

Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-methyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one?
The IUPAC name of 2-chloro-8-methyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one (CID 114426901) is 2-chloro-8-methyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one.
What is the SMILES notation for 2-chloro-8-methyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one?
The canonical SMILES for 2-chloro-8-methyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one is CC1CCN2c3cc(Cl)ccc3NC(=O)C2C1.
What is the InChIKey of 2-chloro-8-methyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one?
The InChIKey is XMFGDRVBAADVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-8-4-5-16-11-7-9(14)2-3-10(11)15-13(17)12(16)6-8/h2-3,7-8,12H,4-6H2,1H3,(H,15,17).
What are the key properties of 2-chloro-8-methyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one?
2-chloro-8-methyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one has a molecular weight of 250.73 g/mol, XLogP of 2.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-methyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one is sourced from PubChem (CID 114426901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).