8-acetyl-2-(3-azabicyclo[3.1.0]hexan-3-yl)-6-(difluoromethyl)-3-methylquinazolin-4-one

C17H17F2N3O2 — CID 169212465

IUPAC8-acetyl-2-(3-azabicyclo[3.1.0]hexan-3-yl)-6-(difluoromethyl)-3-methylquinazolin-4-one
SMILESCC(=O)c1cc(C(F)F)cc2c(=O)n(C)c(N3CC4CC4C3)nc12
InChIInChI=1S/C17H17F2N3O2/c1-8(23)12-4-9(15(18)19)5-13-14(12)20-17(21(2)16(13)24)22-6-10-3-11(10)7-22/h4-5,10-11,15H,3,6-7H2,1-2H3
InChIKeyHWHMSEMDRHEBPP-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.53
Rot. Bonds3

About 8-acetyl-2-(3-azabicyclo[3.1.0]hexan-3-yl)-6-(difluoromethyl)-3-methylquinazolin-4-one

8-acetyl-2-(3-azabicyclo[3.1.0]hexan-3-yl)-6-(difluoromethyl)-3-methylquinazolin-4-one (PubChem CID 169212465) has the molecular formula C17H17F2N3O2 and a molecular weight of 333.34 g/mol. Its IUPAC name is 8-acetyl-2-(3-azabicyclo[3.1.0]hexan-3-yl)-6-(difluoromethyl)-3-methylquinazolin-4-one.

Molecular Properties

Compound Name8-acetyl-2-(3-azabicyclo[3.1.0]hexan-3-yl)-6-(difluoromethyl)-3-methylquinazolin-4-one
PubChem CID169212465
Molecular FormulaC17H17F2N3O2
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name8-acetyl-2-(3-azabicyclo[3.1.0]hexan-3-yl)-6-(difluoromethyl)-3-methylquinazolin-4-one
SMILESCC(=O)c1cc(C(F)F)cc2c(=O)n(C)c(N3CC4CC4C3)nc12
InChIInChI=1S/C17H17F2N3O2/c1-8(23)12-4-9(15(18)19)5-13-14(12)20-17(21(2)16(13)24)22-6-10-3-11(10)7-22/h4-5,10-11,15H,3,6-7H2,1-2H3
InChIKeyHWHMSEMDRHEBPP-UHFFFAOYSA-N
XLogP2.53
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-acetyl-2-(3-azabicyclo[3.1.0]hexan-3-yl)-6-(difluoromethyl)-3-methylquinazolin-4-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 8-acetyl-2-(3-azabicyclo[3.1.0]hexan-3-yl)-6-(difluoromethyl)-3-methylquinazolin-4-one?
The IUPAC name of 8-acetyl-2-(3-azabicyclo[3.1.0]hexan-3-yl)-6-(difluoromethyl)-3-methylquinazolin-4-one (CID 169212465) is 8-acetyl-2-(3-azabicyclo[3.1.0]hexan-3-yl)-6-(difluoromethyl)-3-methylquinazolin-4-one.
What is the SMILES notation for 8-acetyl-2-(3-azabicyclo[3.1.0]hexan-3-yl)-6-(difluoromethyl)-3-methylquinazolin-4-one?
The canonical SMILES for 8-acetyl-2-(3-azabicyclo[3.1.0]hexan-3-yl)-6-(difluoromethyl)-3-methylquinazolin-4-one is CC(=O)c1cc(C(F)F)cc2c(=O)n(C)c(N3CC4CC4C3)nc12.
What is the InChIKey of 8-acetyl-2-(3-azabicyclo[3.1.0]hexan-3-yl)-6-(difluoromethyl)-3-methylquinazolin-4-one?
The InChIKey is HWHMSEMDRHEBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O2/c1-8(23)12-4-9(15(18)19)5-13-14(12)20-17(21(2)16(13)24)22-6-10-3-11(10)7-22/h4-5,10-11,15H,3,6-7H2,1-2H3.
What are the key properties of 8-acetyl-2-(3-azabicyclo[3.1.0]hexan-3-yl)-6-(difluoromethyl)-3-methylquinazolin-4-one?
8-acetyl-2-(3-azabicyclo[3.1.0]hexan-3-yl)-6-(difluoromethyl)-3-methylquinazolin-4-one has a molecular weight of 333.34 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-2-(3-azabicyclo[3.1.0]hexan-3-yl)-6-(difluoromethyl)-3-methylquinazolin-4-one is sourced from PubChem (CID 169212465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).