3-[[2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one

C19H12F2N8O — CID 175738280

IUPAC3-[[2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESO=c1nccccc1Nc1nc2ccccc2c2nc(-c3cnn(C(F)F)c3)nn12
InChIInChI=1S/C19H12F2N8O/c20-18(21)28-10-11(9-23-28)15-26-16-12-5-1-2-6-13(12)24-19(29(16)27-15)25-14-7-3-4-8-22-17(14)30/h1-10,18H,(H,22,24,25,30)
InChIKeyQQEOKQPTGOLOBY-UHFFFAOYSA-N
MW406.36 g/mol
LogP3.03
Rot. Bonds4

About 3-[[2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one

3-[[2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (PubChem CID 175738280) has the molecular formula C19H12F2N8O and a molecular weight of 406.36 g/mol. Its IUPAC name is 3-[[2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.

Molecular Properties

Compound Name3-[[2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
PubChem CID175738280
Molecular FormulaC19H12F2N8O
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name3-[[2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESO=c1nccccc1Nc1nc2ccccc2c2nc(-c3cnn(C(F)F)c3)nn12
InChIInChI=1S/C19H12F2N8O/c20-18(21)28-10-11(9-23-28)15-26-16-12-5-1-2-6-13(12)24-19(29(16)27-15)25-14-7-3-4-8-22-17(14)30/h1-10,18H,(H,22,24,25,30)
InChIKeyQQEOKQPTGOLOBY-UHFFFAOYSA-N
XLogP3.03
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The IUPAC name of 3-[[2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (CID 175738280) is 3-[[2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.
What is the SMILES notation for 3-[[2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The canonical SMILES for 3-[[2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is O=c1nccccc1Nc1nc2ccccc2c2nc(-c3cnn(C(F)F)c3)nn12.
What is the InChIKey of 3-[[2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The InChIKey is QQEOKQPTGOLOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N8O/c20-18(21)28-10-11(9-23-28)15-26-16-12-5-1-2-6-13(12)24-19(29(16)27-15)25-14-7-3-4-8-22-17(14)30/h1-10,18H,(H,22,24,25,30).
What are the key properties of 3-[[2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
3-[[2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one has a molecular weight of 406.36 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is sourced from PubChem (CID 175738280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).