7-(difluoromethoxy)-6-methoxy-4aH-quinazolin-4-one

C10H8F2N2O3 — CID 178191001

IUPAC7-(difluoromethoxy)-6-methoxy-4aH-quinazolin-4-one
SMILESCOC1=CC2C(=O)N=CN=C2C=C1OC(F)F
InChIInChI=1S/C10H8F2N2O3/c1-16-7-2-5-6(13-4-14-9(5)15)3-8(7)17-10(11)12/h2-5,10H,1H3
InChIKeyCTTCPVYNMVENRP-UHFFFAOYSA-N
MW242.18 g/mol
LogP1.28
Rot. Bonds3

About 7-(difluoromethoxy)-6-methoxy-4aH-quinazolin-4-one

7-(difluoromethoxy)-6-methoxy-4aH-quinazolin-4-one (PubChem CID 178191001) has the molecular formula C10H8F2N2O3 and a molecular weight of 242.18 g/mol. Its IUPAC name is 7-(difluoromethoxy)-6-methoxy-4aH-quinazolin-4-one.

Molecular Properties

Compound Name7-(difluoromethoxy)-6-methoxy-4aH-quinazolin-4-one
PubChem CID178191001
Molecular FormulaC10H8F2N2O3
Molecular Weight242.18 g/mol
Exact Mass242.05
IUPAC Name7-(difluoromethoxy)-6-methoxy-4aH-quinazolin-4-one
SMILESCOC1=CC2C(=O)N=CN=C2C=C1OC(F)F
InChIInChI=1S/C10H8F2N2O3/c1-16-7-2-5-6(13-4-14-9(5)15)3-8(7)17-10(11)12/h2-5,10H,1H3
InChIKeyCTTCPVYNMVENRP-UHFFFAOYSA-N
XLogP1.28
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.18
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-fluoro-6-methoxy-4aH-quinazolin-4-one
CID 72207288
6-(trifluoromethoxy)-4aH-quinazolin-4-one
CID 73448865
7-(trifluoromethoxy)-4aH-quinazolin-4-one
CID 76026790
5-fluoro-7-methoxy-4aH-quinazolin-4-one
CID 77309909
6,7-bis(2-methoxyethoxy)-4aH-quinazolin-4-one
CID 71651003
2-amino-6,7-dimethoxy-4aH-quinazolin-4-one
CID 45025720
6,7-dimethoxy-4aH-quinazolin-4-one
CID 71303885
6-hydroxy-7-methoxy-4aH-quinazolin-4-one
CID 71303970
(7-methoxy-4-oxo-4aH-quinazolin-6-yl) acetate
CID 71650931
4(3H)-Quinazolinone, 6,7-diethoxy-
CID 73025681
5,7-dimethoxy-4aH-quinazolin-4-one
CID 73158327
7-methoxy-2-methyl-4aH-quinazolin-4-one
CID 73183698

Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethoxy)-6-methoxy-4aH-quinazolin-4-one?
The IUPAC name of 7-(difluoromethoxy)-6-methoxy-4aH-quinazolin-4-one (CID 178191001) is 7-(difluoromethoxy)-6-methoxy-4aH-quinazolin-4-one.
What is the SMILES notation for 7-(difluoromethoxy)-6-methoxy-4aH-quinazolin-4-one?
The canonical SMILES for 7-(difluoromethoxy)-6-methoxy-4aH-quinazolin-4-one is COC1=CC2C(=O)N=CN=C2C=C1OC(F)F.
What is the InChIKey of 7-(difluoromethoxy)-6-methoxy-4aH-quinazolin-4-one?
The InChIKey is CTTCPVYNMVENRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O3/c1-16-7-2-5-6(13-4-14-9(5)15)3-8(7)17-10(11)12/h2-5,10H,1H3.
What are the key properties of 7-(difluoromethoxy)-6-methoxy-4aH-quinazolin-4-one?
7-(difluoromethoxy)-6-methoxy-4aH-quinazolin-4-one has a molecular weight of 242.18 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethoxy)-6-methoxy-4aH-quinazolin-4-one is sourced from PubChem (CID 178191001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).