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

C17H12BrClN2O3 — CID 8005582

IUPAC3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-chloroquinazolin-4-one
SMILESO=c1c2cc(Cl)ccc2ncn1Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C17H12BrClN2O3/c18-13-7-16-15(23-3-4-24-16)5-10(13)8-21-9-20-14-2-1-11(19)6-12(14)17(21)22/h1-2,5-7,9H,3-4,8H2
InChIKeyTUCYXHUKZFKJIY-UHFFFAOYSA-N
MW407.65 g/mol
LogP3.63
Rot. Bonds2

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

3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-chloroquinazolin-4-one (PubChem CID 8005582) 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]-6-chloroquinazolin-4-one.

Molecular Properties

Compound Name3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-chloroquinazolin-4-one
PubChem CID8005582
Molecular FormulaC17H12BrClN2O3
Molecular Weight407.65 g/mol
Exact Mass405.97
IUPAC Name3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-chloroquinazolin-4-one
SMILESO=c1c2cc(Cl)ccc2ncn1Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C17H12BrClN2O3/c18-13-7-16-15(23-3-4-24-16)5-10(13)8-21-9-20-14-2-1-11(19)6-12(14)17(21)22/h1-2,5-7,9H,3-4,8H2
InChIKeyTUCYXHUKZFKJIY-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

Analyze 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-chloroquinazolin-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]-7-fluoroquinazolin-4-one
CID 40743908
6-bromo-3-[(4-chlorophenyl)methyl]quinazolin-4-one
CID 800705
3-[(3-bromophenyl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one
CID 127028861
6-chloro-3-[(6-chloro-3-pyridinyl)methyl]quinazolin-4-one
CID 38963427
3-(2-bromoprop-2-enyl)-6-chloroquinazolin-4-one
CID 47357057
3-[(2-amino-4-chlorophenyl)methyl]quinazolin-4-one
CID 62101578
6-bromo-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 829638
6-chloro-3-prop-2-enylquinazolin-4-one
CID 171354511
2-(6-bromo-4-oxoquinazolin-3-yl)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 24570662
6-bromo-3-[(2-bromo-4-fluorophenyl)methyl]quinazolin-4-one
CID 24596463
6-bromo-3-[(4-bromophenyl)methyl]quinazolin-4-one
CID 3414977

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-chloroquinazolin-4-one?
The IUPAC name of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-chloroquinazolin-4-one (CID 8005582) is 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-chloroquinazolin-4-one.
What is the SMILES notation for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-chloroquinazolin-4-one?
The canonical SMILES for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-chloroquinazolin-4-one is O=c1c2cc(Cl)ccc2ncn1Cc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-chloroquinazolin-4-one?
The InChIKey is TUCYXHUKZFKJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN2O3/c18-13-7-16-15(23-3-4-24-16)5-10(13)8-21-9-20-14-2-1-11(19)6-12(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]-6-chloroquinazolin-4-one?
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-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]-6-chloroquinazolin-4-one is sourced from PubChem (CID 8005582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).