3-methyl-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one

C12H14F3NO — CID 59284297

IUPAC3-methyl-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one
SMILESCc1c(C(F)(F)F)cc2n(c1=O)CCCCC2
InChIInChI=1S/C12H14F3NO/c1-8-10(12(13,14)15)7-9-5-3-2-4-6-16(9)11(8)17/h7H,2-6H2,1H3
InChIKeyUWTUDCRXPSMFQU-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.90
Rot. Bonds

About 3-methyl-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one

3-methyl-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one (PubChem CID 59284297) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 3-methyl-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name3-methyl-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one
PubChem CID59284297
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name3-methyl-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one
SMILESCc1c(C(F)(F)F)cc2n(c1=O)CCCCC2
InChIInChI=1S/C12H14F3NO/c1-8-10(12(13,14)15)7-9-5-3-2-4-6-16(9)11(8)17/h7H,2-6H2,1H3
InChIKeyUWTUDCRXPSMFQU-UHFFFAOYSA-N
XLogP2.90
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-methyl-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one with MolForge

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Related Compounds

3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one
CID 59284185
3-Methyl-2-(trifluoromethyl)-6,7,8,9-tetrahydroquinolizin-4-one
CID 59284218
6-methyl-7-(trifluoromethyl)-2,3-dihydro-1H-indolizin-5-one
CID 59284256
1-Methyl-3-(trifluoromethyl)-6,7-dihydro-1H-cyclopenta[b]pyridine-2(5H)-one
CID 71737381
1,3,6-Trimethyl-4-(trifluoromethyl)pyridin-2-one
CID 89469037
4-(Difluoromethyl)-1,3,6-trimethylpyridin-2-one
CID 124019262
1-Methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-2(1H)-one
CID 132966354
3-Ethyl-1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one
CID 134419157
1-Ethyl-3,4-dimethyl-6-(trifluoromethyl)pyridin-2-one
CID 145311455
5-Ethyl-4,6-dimethyl-1-(2,2,2-trifluoroethyl)pyridin-2-one
CID 146551904
1-Methyl-4-(trifluoromethyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one
CID 146566983
1,6-Dimethyl-3-prop-1-en-2-yl-4-(trifluoromethyl)pyridin-2-one
CID 146769049

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one?
The IUPAC name of 3-methyl-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one (CID 59284297) is 3-methyl-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one.
What is the SMILES notation for 3-methyl-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one?
The canonical SMILES for 3-methyl-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one is Cc1c(C(F)(F)F)cc2n(c1=O)CCCCC2.
What is the InChIKey of 3-methyl-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one?
The InChIKey is UWTUDCRXPSMFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-8-10(12(13,14)15)7-9-5-3-2-4-6-16(9)11(8)17/h7H,2-6H2,1H3.
What are the key properties of 3-methyl-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one?
3-methyl-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one has a molecular weight of 245.24 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one is sourced from PubChem (CID 59284297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).