3-(trifluoromethyl)-1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one

C10H11F3N2O — CID 171776896

IUPAC3-(trifluoromethyl)-1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one
SMILESO=c1[nH]c2c(cc1C(F)(F)F)CCCNC2
InChIInChI=1S/C10H11F3N2O/c11-10(12,13)7-4-6-2-1-3-14-5-8(6)15-9(7)16/h4,14H,1-3,5H2,(H,15,16)
InChIKeyQLZQQDUCFVIWRR-UHFFFAOYSA-N
MW232.20 g/mol
LogP1.43
Rot. Bonds

About 3-(trifluoromethyl)-1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one

3-(trifluoromethyl)-1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one (PubChem CID 171776896) has the molecular formula C10H11F3N2O and a molecular weight of 232.20 g/mol. Its IUPAC name is 3-(trifluoromethyl)-1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one.

Molecular Properties

Compound Name3-(trifluoromethyl)-1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one
PubChem CID171776896
Molecular FormulaC10H11F3N2O
Molecular Weight232.20 g/mol
Exact Mass232.08
IUPAC Name3-(trifluoromethyl)-1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one
SMILESO=c1[nH]c2c(cc1C(F)(F)F)CCCNC2
InChIInChI=1S/C10H11F3N2O/c11-10(12,13)7-4-6-2-1-3-14-5-8(6)15-9(7)16/h4,14H,1-3,5H2,(H,15,16)
InChIKeyQLZQQDUCFVIWRR-UHFFFAOYSA-N
XLogP1.43
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one?
The IUPAC name of 3-(trifluoromethyl)-1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one (CID 171776896) is 3-(trifluoromethyl)-1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one.
What is the SMILES notation for 3-(trifluoromethyl)-1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one?
The canonical SMILES for 3-(trifluoromethyl)-1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one is O=c1[nH]c2c(cc1C(F)(F)F)CCCNC2.
What is the InChIKey of 3-(trifluoromethyl)-1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one?
The InChIKey is QLZQQDUCFVIWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O/c11-10(12,13)7-4-6-2-1-3-14-5-8(6)15-9(7)16/h4,14H,1-3,5H2,(H,15,16).
What are the key properties of 3-(trifluoromethyl)-1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one?
3-(trifluoromethyl)-1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one has a molecular weight of 232.20 g/mol, XLogP of 1.43, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one is sourced from PubChem (CID 171776896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).