2-(difluoromethyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-3H-quinazolin-4-one

C14H14F2N2O4 — CID 167259616

IUPAC2-(difluoromethyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(C(F)F)[nH]c(=O)c2cc1O[C@H]1CCOC1
InChIInChI=1S/C14H14F2N2O4/c1-20-10-5-9-8(14(19)18-13(17-9)12(15)16)4-11(10)22-7-2-3-21-6-7/h4-5,7,12H,2-3,6H2,1H3,(H,17,18,19)/t7-/m0/s1
InChIKeyWFBGWYRDKXPCAG-ZETCQYMHSA-N
MW312.27 g/mol
LogP2.04
Rot. Bonds4

About 2-(difluoromethyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-3H-quinazolin-4-one

2-(difluoromethyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-3H-quinazolin-4-one (PubChem CID 167259616) has the molecular formula C14H14F2N2O4 and a molecular weight of 312.27 g/mol. Its IUPAC name is 2-(difluoromethyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(difluoromethyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-3H-quinazolin-4-one
PubChem CID167259616
Molecular FormulaC14H14F2N2O4
Molecular Weight312.27 g/mol
Exact Mass312.09
IUPAC Name2-(difluoromethyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(C(F)F)[nH]c(=O)c2cc1O[C@H]1CCOC1
InChIInChI=1S/C14H14F2N2O4/c1-20-10-5-9-8(14(19)18-13(17-9)12(15)16)4-11(10)22-7-2-3-21-6-7/h4-5,7,12H,2-3,6H2,1H3,(H,17,18,19)/t7-/m0/s1
InChIKeyWFBGWYRDKXPCAG-ZETCQYMHSA-N
XLogP2.04
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6,7-Bis(2-methoxyethoxy)quinazolin-4(3H)-one
CID 135409305
N-(6,7-dimethoxy-4-oxo-1,4-dihydroquinazolin-2-yl)benzamide
CID 135399549
6,7-Dimethoxy-3H-quinazolin-4-one
CID 135495016
7-Benzyloxy-6-methoxy-3H-quinazolin-4-one
CID 135404718
7-Methoxy-6-(3-morpholin-4-yl-propoxy)-3H-quinazolin-4-one
CID 135399673
3-Amino-2-cyclobutyl-6,7-dimethoxy-3H-quinazolin-4-one
CID 6488201
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 652324
6,7-dimethoxy-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1H-quinazolin-4-one
CID 135415476
N-(2-Isobutyl-6,7-dimethoxy-4-oxo-4H-quinazolin-3-yl)-benzamide
CID 649633
3-Methoxy-cyclohexanecarboxylic acid (2-cyclobutyl-6,7-dimethoxy-4-oxo-4H-quinazolin-3-yl)-amide
CID 653945
Cyclobutanecarboxylic acid (2-cyclobutyl-6,7-dimethoxy-4-oxo-4H-quinazolin-3-yl)-amide
CID 1457965
2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135415520

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-3H-quinazolin-4-one?
The IUPAC name of 2-(difluoromethyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-3H-quinazolin-4-one (CID 167259616) is 2-(difluoromethyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-(difluoromethyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-3H-quinazolin-4-one?
The canonical SMILES for 2-(difluoromethyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-3H-quinazolin-4-one is COc1cc2nc(C(F)F)[nH]c(=O)c2cc1O[C@H]1CCOC1.
What is the InChIKey of 2-(difluoromethyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-3H-quinazolin-4-one?
The InChIKey is WFBGWYRDKXPCAG-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H14F2N2O4/c1-20-10-5-9-8(14(19)18-13(17-9)12(15)16)4-11(10)22-7-2-3-21-6-7/h4-5,7,12H,2-3,6H2,1H3,(H,17,18,19)/t7-/m0/s1.
What are the key properties of 2-(difluoromethyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-3H-quinazolin-4-one?
2-(difluoromethyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-3H-quinazolin-4-one has a molecular weight of 312.27 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-3H-quinazolin-4-one is sourced from PubChem (CID 167259616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).