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

C17H12BrClN2O3 — CID 24528451

IUPAC3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-chloroquinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2ncn1Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C17H12BrClN2O3/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
InChIKeyZBAPHPSWLNEQEZ-UHFFFAOYSA-N
MW407.65 g/mol
LogP3.63
Rot. Bonds2

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

3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-chloroquinazolin-4-one (PubChem CID 24528451) has the molecular formula C17H12BrClN2O3 and a molecular weight of 407.65 g/mol. Its IUPAC name is 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-chloroquinazolin-4-one.

Molecular Properties

Compound Name3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-chloroquinazolin-4-one
PubChem CID24528451
Molecular FormulaC17H12BrClN2O3
Molecular Weight407.65 g/mol
Exact Mass405.97
IUPAC Name3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-chloroquinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2ncn1Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C17H12BrClN2O3/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
InChIKeyZBAPHPSWLNEQEZ-UHFFFAOYSA-N
XLogP3.63
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.65
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-chloroquinazolin-4-one?
The IUPAC name of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-chloroquinazolin-4-one (CID 24528451) is 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-chloroquinazolin-4-one.
What is the SMILES notation for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-chloroquinazolin-4-one?
The canonical SMILES for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-chloroquinazolin-4-one is O=c1c2ccc(Cl)cc2ncn1Cc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-chloroquinazolin-4-one?
The InChIKey is ZBAPHPSWLNEQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN2O3/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-chloroquinazolin-4-one?
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-chloroquinazolin-4-one has a molecular weight of 407.65 g/mol, XLogP of 3.63, 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-chloroquinazolin-4-one is sourced from PubChem (CID 24528451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).