4-[(3,3-difluorocyclobutyl)methyl]-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1,4-benzoxazin-3-one

C20H20F2N2O3 — CID 126572981

IUPAC4-[(3,3-difluorocyclobutyl)methyl]-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1,4-benzoxazin-3-one
SMILESCc1cc(-c2ccc3c(c2)N(CC2CC(F)(F)C2)C(=O)CO3)cn(C)c1=O
InChIInChI=1S/C20H20F2N2O3/c1-12-5-15(10-23(2)19(12)26)14-3-4-17-16(6-14)24(18(25)11-27-17)9-13-7-20(21,22)8-13/h3-6,10,13H,7-9,11H2,1-2H3
InChIKeyVGELHNNSKGLISW-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.13
Rot. Bonds3

About 4-[(3,3-difluorocyclobutyl)methyl]-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1,4-benzoxazin-3-one

4-[(3,3-difluorocyclobutyl)methyl]-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1,4-benzoxazin-3-one (PubChem CID 126572981) has the molecular formula C20H20F2N2O3 and a molecular weight of 374.39 g/mol. Its IUPAC name is 4-[(3,3-difluorocyclobutyl)methyl]-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(3,3-difluorocyclobutyl)methyl]-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1,4-benzoxazin-3-one
PubChem CID126572981
Molecular FormulaC20H20F2N2O3
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name4-[(3,3-difluorocyclobutyl)methyl]-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1,4-benzoxazin-3-one
SMILESCc1cc(-c2ccc3c(c2)N(CC2CC(F)(F)C2)C(=O)CO3)cn(C)c1=O
InChIInChI=1S/C20H20F2N2O3/c1-12-5-15(10-23(2)19(12)26)14-3-4-17-16(6-14)24(18(25)11-27-17)9-13-7-20(21,22)8-13/h3-6,10,13H,7-9,11H2,1-2H3
InChIKeyVGELHNNSKGLISW-UHFFFAOYSA-N
XLogP3.13
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(3,3-difluorocyclobutyl)methyl]-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1,4-benzoxazin-3-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 4-[(3,3-difluorocyclobutyl)methyl]-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(3,3-difluorocyclobutyl)methyl]-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1,4-benzoxazin-3-one (CID 126572981) is 4-[(3,3-difluorocyclobutyl)methyl]-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(3,3-difluorocyclobutyl)methyl]-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(3,3-difluorocyclobutyl)methyl]-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1,4-benzoxazin-3-one is Cc1cc(-c2ccc3c(c2)N(CC2CC(F)(F)C2)C(=O)CO3)cn(C)c1=O.
What is the InChIKey of 4-[(3,3-difluorocyclobutyl)methyl]-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1,4-benzoxazin-3-one?
The InChIKey is VGELHNNSKGLISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O3/c1-12-5-15(10-23(2)19(12)26)14-3-4-17-16(6-14)24(18(25)11-27-17)9-13-7-20(21,22)8-13/h3-6,10,13H,7-9,11H2,1-2H3.
What are the key properties of 4-[(3,3-difluorocyclobutyl)methyl]-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1,4-benzoxazin-3-one?
4-[(3,3-difluorocyclobutyl)methyl]-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1,4-benzoxazin-3-one has a molecular weight of 374.39 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-difluorocyclobutyl)methyl]-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 126572981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).