3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-fluoroquinazolin-4-one

C17H12BrFN2O3 — CID 40743908

IUPAC3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-fluoroquinazolin-4-one
SMILESO=c1c2ccc(F)cc2ncn1Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C17H12BrFN2O3/c18-13-7-16-15(23-3-4-24-16)5-10(13)8-21-9-20-14-6-11(19)1-2-12(14)17(21)22/h1-2,5-7,9H,3-4,8H2
InChIKeyPDJKEMDQUGGFEA-UHFFFAOYSA-N
MW391.20 g/mol
LogP3.12
Rot. Bonds2

About 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-fluoroquinazolin-4-one

3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-fluoroquinazolin-4-one (PubChem CID 40743908) has the molecular formula C17H12BrFN2O3 and a molecular weight of 391.20 g/mol. Its IUPAC name is 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-fluoroquinazolin-4-one.

Molecular Properties

Compound Name3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-fluoroquinazolin-4-one
PubChem CID40743908
Molecular FormulaC17H12BrFN2O3
Molecular Weight391.20 g/mol
Exact Mass390.00
IUPAC Name3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-fluoroquinazolin-4-one
SMILESO=c1c2ccc(F)cc2ncn1Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C17H12BrFN2O3/c18-13-7-16-15(23-3-4-24-16)5-10(13)8-21-9-20-14-6-11(19)1-2-12(14)17(21)22/h1-2,5-7,9H,3-4,8H2
InChIKeyPDJKEMDQUGGFEA-UHFFFAOYSA-N
XLogP3.12
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.20
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-fluoroquinazolin-4-one with MolForge

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Related Compounds

3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-chloroquinazolin-4-one
CID 24528451
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-chloroquinazolin-4-one
CID 8005582
3-[(2,3-difluorophenyl)methyl]-7-fluoroquinazolin-4-one
CID 24524274
7-bromo-3-[(2-chloro-5-fluorophenyl)methyl]quinazolin-4-one
CID 102604909
6-bromo-3-[(2-bromo-4-fluorophenyl)methyl]quinazolin-4-one
CID 24596463
7-fluoro-3-[[3-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]phenyl]methyl]quinazolin-4-one
CID 27076082
3-benzyl-7-fluoroquinazolin-4-one
CID 17474862
3-(2-bromoethyl)-7-fluoroquinazolin-4-one
CID 122191245
7-fluoro-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 40743657
3-[(3-bromophenyl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one
CID 127028861
7-fluoro-3-[(2-methoxy-5-methylphenyl)methyl]quinazolin-4-one
CID 18099412
7-bromo-3-[(4-bromo-2-chlorophenyl)methyl]quinazolin-4-one
CID 115626505

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-fluoroquinazolin-4-one?
The IUPAC name of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-fluoroquinazolin-4-one (CID 40743908) is 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-fluoroquinazolin-4-one.
What is the SMILES notation for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-fluoroquinazolin-4-one?
The canonical SMILES for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-fluoroquinazolin-4-one is O=c1c2ccc(F)cc2ncn1Cc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-fluoroquinazolin-4-one?
The InChIKey is PDJKEMDQUGGFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN2O3/c18-13-7-16-15(23-3-4-24-16)5-10(13)8-21-9-20-14-6-11(19)1-2-12(14)17(21)22/h1-2,5-7,9H,3-4,8H2.
What are the key properties of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-fluoroquinazolin-4-one?
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-fluoroquinazolin-4-one has a molecular weight of 391.20 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-fluoroquinazolin-4-one is sourced from PubChem (CID 40743908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).