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

C12H14F3NO — CID 59284185

IUPAC3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one
SMILESCc1c(C(F)(F)F)n2c(cc1=O)CCCCC2
InChIInChI=1S/C12H14F3NO/c1-8-10(17)7-9-5-3-2-4-6-16(9)11(8)12(13,14)15/h7H,2-6H2,1H3
InChIKeyLUUOSNYFQBZSLI-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.90
Rot. Bonds

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

3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one (PubChem CID 59284185) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one.

Molecular Properties

Compound Name3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one
PubChem CID59284185
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one
SMILESCc1c(C(F)(F)F)n2c(cc1=O)CCCCC2
InChIInChI=1S/C12H14F3NO/c1-8-10(17)7-9-5-3-2-4-6-16(9)11(8)12(13,14)15/h7H,2-6H2,1H3
InChIKeyLUUOSNYFQBZSLI-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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one?
The IUPAC name of 3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one (CID 59284185) is 3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one.
What is the SMILES notation for 3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one?
The canonical SMILES for 3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one is Cc1c(C(F)(F)F)n2c(cc1=O)CCCCC2.
What is the InChIKey of 3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one?
The InChIKey is LUUOSNYFQBZSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-8-10(17)7-9-5-3-2-4-6-16(9)11(8)12(13,14)15/h7H,2-6H2,1H3.
What are the key properties of 3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one?
3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-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-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one is sourced from PubChem (CID 59284185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).