2-(trifluoromethyl)-1,6,7,9a-tetrahydropyrido[3,2-c]azepin-5-one

C10H9F3N2O — CID 143235787

IUPAC2-(trifluoromethyl)-1,6,7,9a-tetrahydropyrido[3,2-c]azepin-5-one
SMILESO=C1NCC=CC2NC(C(F)(F)F)=CC=C12
InChIInChI=1S/C10H9F3N2O/c11-10(12,13)8-4-3-6-7(15-8)2-1-5-14-9(6)16/h1-4,7,15H,5H2,(H,14,16)
InChIKeyPCLQGBAVZNYQHQ-UHFFFAOYSA-N
MW230.19 g/mol
LogP1.02
Rot. Bonds

About 2-(trifluoromethyl)-1,6,7,9a-tetrahydropyrido[3,2-c]azepin-5-one

2-(trifluoromethyl)-1,6,7,9a-tetrahydropyrido[3,2-c]azepin-5-one (PubChem CID 143235787) has the molecular formula C10H9F3N2O and a molecular weight of 230.19 g/mol. Its IUPAC name is 2-(trifluoromethyl)-1,6,7,9a-tetrahydropyrido[3,2-c]azepin-5-one.

Molecular Properties

Compound Name2-(trifluoromethyl)-1,6,7,9a-tetrahydropyrido[3,2-c]azepin-5-one
PubChem CID143235787
Molecular FormulaC10H9F3N2O
Molecular Weight230.19 g/mol
Exact Mass230.07
IUPAC Name2-(trifluoromethyl)-1,6,7,9a-tetrahydropyrido[3,2-c]azepin-5-one
SMILESO=C1NCC=CC2NC(C(F)(F)F)=CC=C12
InChIInChI=1S/C10H9F3N2O/c11-10(12,13)8-4-3-6-7(15-8)2-1-5-14-9(6)16/h1-4,7,15H,5H2,(H,14,16)
InChIKeyPCLQGBAVZNYQHQ-UHFFFAOYSA-N
XLogP1.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-(Heptafluoropropyl)-2-oxo-N-propyl-1,2-dihydropyridine-3-carboxamide
CID 59828242
N-(1-Methylpropyl)-2-oxo-6-(pentafluoroethyl)-1,2-dihydropyridine-3-carboxamide
CID 59828247
3-(Aminomethyl)-6-methyl-4-(trifluoromethyl)-2(1h)-pyridinone
CID 67124055
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,2,2-trifluoroacetamide
CID 84558717
N-(2-fluoroethyl)-3a,4-dihydro-1H-pyrrolo[3,2-b]pyridine-3-carboxamide
CID 117829787
3-(aminomethyl)-4-(1,1-difluoropropyl)-6-methyl-1H-pyridin-2-one
CID 121440157
1-Methyl-7-(methylamino)-4-(trifluoromethyl)-7,8-dihydroquinolin-2-one
CID 123731183
N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]propanamide
CID 134340734
6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-oxo-N-propyl-1H-pyridine-3-carboxamide;propan-1-amine
CID 158228991
3-(difluoromethyl)-5,6,7,8-tetrahydro-2H-2,7-naphthyridin-1-one
CID 163985694
6-amino-N-(3,3-difluorobutyl)-N-methylcyclohexa-1,3-diene-1-carboxamide
CID 166810562
6-pyrrolidin-3-yl-3-(2,2,2-trifluoroethyl)-1H-pyridin-2-one
CID 169148618

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-1,6,7,9a-tetrahydropyrido[3,2-c]azepin-5-one?
The IUPAC name of 2-(trifluoromethyl)-1,6,7,9a-tetrahydropyrido[3,2-c]azepin-5-one (CID 143235787) is 2-(trifluoromethyl)-1,6,7,9a-tetrahydropyrido[3,2-c]azepin-5-one.
What is the SMILES notation for 2-(trifluoromethyl)-1,6,7,9a-tetrahydropyrido[3,2-c]azepin-5-one?
The canonical SMILES for 2-(trifluoromethyl)-1,6,7,9a-tetrahydropyrido[3,2-c]azepin-5-one is O=C1NCC=CC2NC(C(F)(F)F)=CC=C12.
What is the InChIKey of 2-(trifluoromethyl)-1,6,7,9a-tetrahydropyrido[3,2-c]azepin-5-one?
The InChIKey is PCLQGBAVZNYQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O/c11-10(12,13)8-4-3-6-7(15-8)2-1-5-14-9(6)16/h1-4,7,15H,5H2,(H,14,16).
What are the key properties of 2-(trifluoromethyl)-1,6,7,9a-tetrahydropyrido[3,2-c]azepin-5-one?
2-(trifluoromethyl)-1,6,7,9a-tetrahydropyrido[3,2-c]azepin-5-one has a molecular weight of 230.19 g/mol, XLogP of 1.02, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-1,6,7,9a-tetrahydropyrido[3,2-c]azepin-5-one is sourced from PubChem (CID 143235787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).