2-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

C15H14F3N3O — CID 72900299

IUPAC2-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESO=C1NCCCc2[nH]c(Cc3ccccc3C(F)(F)F)nc21
InChIInChI=1S/C15H14F3N3O/c16-15(17,18)10-5-2-1-4-9(10)8-12-20-11-6-3-7-19-14(22)13(11)21-12/h1-2,4-5H,3,6-8H2,(H,19,22)(H,20,21)
InChIKeyCUONONNASOPWTE-UHFFFAOYSA-N
MW309.29 g/mol
LogP2.70
Rot. Bonds2

About 2-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

2-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 72900299) has the molecular formula C15H14F3N3O and a molecular weight of 309.29 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID72900299
Molecular FormulaC15H14F3N3O
Molecular Weight309.29 g/mol
Exact Mass309.11
IUPAC Name2-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESO=C1NCCCc2[nH]c(Cc3ccccc3C(F)(F)F)nc21
InChIInChI=1S/C15H14F3N3O/c16-15(17,18)10-5-2-1-4-9(10)8-12-20-11-6-3-7-19-14(22)13(11)21-12/h1-2,4-5H,3,6-8H2,(H,19,22)(H,20,21)
InChIKeyCUONONNASOPWTE-UHFFFAOYSA-N
XLogP2.70
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 72900299) is 2-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is O=C1NCCCc2[nH]c(Cc3ccccc3C(F)(F)F)nc21.
What is the InChIKey of 2-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is CUONONNASOPWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O/c16-15(17,18)10-5-2-1-4-9(10)8-12-20-11-6-3-7-19-14(22)13(11)21-12/h1-2,4-5H,3,6-8H2,(H,19,22)(H,20,21).
What are the key properties of 2-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
2-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 309.29 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 72900299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).