8-chloro-1-[4-(2,2,2-trifluoroethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one

C19H19ClF3N3O — CID 162461682

IUPAC8-chloro-1-[4-(2,2,2-trifluoroethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one
SMILESO=C1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(CC(F)(F)F)CC2)C1
InChIInChI=1S/C19H19ClF3N3O/c20-14-5-6-16-13(7-14)8-15(27)9-17-24-25-18(26(16)17)12-3-1-11(2-4-12)10-19(21,22)23/h5-7,11-12H,1-4,8-10H2
InChIKeyGKQOUPVVPZXSKF-UHFFFAOYSA-N
MW397.83 g/mol
LogP4.81
Rot. Bonds2

About 8-chloro-1-[4-(2,2,2-trifluoroethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one

8-chloro-1-[4-(2,2,2-trifluoroethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one (PubChem CID 162461682) has the molecular formula C19H19ClF3N3O and a molecular weight of 397.83 g/mol. Its IUPAC name is 8-chloro-1-[4-(2,2,2-trifluoroethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one.

Molecular Properties

Compound Name8-chloro-1-[4-(2,2,2-trifluoroethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one
PubChem CID162461682
Molecular FormulaC19H19ClF3N3O
Molecular Weight397.83 g/mol
Exact Mass397.12
IUPAC Name8-chloro-1-[4-(2,2,2-trifluoroethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one
SMILESO=C1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(CC(F)(F)F)CC2)C1
InChIInChI=1S/C19H19ClF3N3O/c20-14-5-6-16-13(7-14)8-15(27)9-17-24-25-18(26(16)17)12-3-1-11(2-4-12)10-19(21,22)23/h5-7,11-12H,1-4,8-10H2
InChIKeyGKQOUPVVPZXSKF-UHFFFAOYSA-N
XLogP4.81
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.83
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[4-(2,2,2-trifluoroethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one?
The IUPAC name of 8-chloro-1-[4-(2,2,2-trifluoroethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one (CID 162461682) is 8-chloro-1-[4-(2,2,2-trifluoroethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one.
What is the SMILES notation for 8-chloro-1-[4-(2,2,2-trifluoroethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one?
The canonical SMILES for 8-chloro-1-[4-(2,2,2-trifluoroethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one is O=C1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(CC(F)(F)F)CC2)C1.
What is the InChIKey of 8-chloro-1-[4-(2,2,2-trifluoroethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one?
The InChIKey is GKQOUPVVPZXSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O/c20-14-5-6-16-13(7-14)8-15(27)9-17-24-25-18(26(16)17)12-3-1-11(2-4-12)10-19(21,22)23/h5-7,11-12H,1-4,8-10H2.
What are the key properties of 8-chloro-1-[4-(2,2,2-trifluoroethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one?
8-chloro-1-[4-(2,2,2-trifluoroethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one has a molecular weight of 397.83 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[4-(2,2,2-trifluoroethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one is sourced from PubChem (CID 162461682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).