3-[(3-bromophenyl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one

C17H13BrN2O3 — CID 127028861

IUPAC3-[(3-bromophenyl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one
SMILESO=c1c2cc3c(cc2ncn1Cc1cccc(Br)c1)OCCO3
InChIInChI=1S/C17H13BrN2O3/c18-12-3-1-2-11(6-12)9-20-10-19-14-8-16-15(22-4-5-23-16)7-13(14)17(20)21/h1-3,6-8,10H,4-5,9H2
InChIKeyGQUCJCZHHZOTED-UHFFFAOYSA-N
MW373.21 g/mol
LogP2.98
Rot. Bonds2

About 3-[(3-bromophenyl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one

3-[(3-bromophenyl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one (PubChem CID 127028861) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one
PubChem CID127028861
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Name3-[(3-bromophenyl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one
SMILESO=c1c2cc3c(cc2ncn1Cc1cccc(Br)c1)OCCO3
InChIInChI=1S/C17H13BrN2O3/c18-12-3-1-2-11(6-12)9-20-10-19-14-8-16-15(22-4-5-23-16)7-13(14)17(20)21/h1-3,6-8,10H,4-5,9H2
InChIKeyGQUCJCZHHZOTED-UHFFFAOYSA-N
XLogP2.98
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(3-bromophenyl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one with MolForge

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Related Compounds

3-benzyl-7-bromoquinazolin-4-one
CID 23158166
3-[(7-bromo-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 78961074
6-bromo-3-[(4-bromophenyl)methyl]quinazolin-4-one
CID 3414977
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-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-fluoroquinazolin-4-one
CID 40743908
7-fluoro-3-[[3-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]phenyl]methyl]quinazolin-4-one
CID 27076082
3-amino-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one
CID 121215575
7-amino-3-benzyl-6-bromoquinazolin-4-one
CID 102442740
3-[(3-bromophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483539
6-bromo-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]quinazolin-4-one
CID 55923744
6-bromo-3-[(4-chlorophenyl)methyl]quinazolin-4-one
CID 800705

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one?
The IUPAC name of 3-[(3-bromophenyl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one (CID 127028861) is 3-[(3-bromophenyl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one is O=c1c2cc3c(cc2ncn1Cc1cccc(Br)c1)OCCO3.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one?
The InChIKey is GQUCJCZHHZOTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c18-12-3-1-2-11(6-12)9-20-10-19-14-8-16-15(22-4-5-23-16)7-13(14)17(20)21/h1-3,6-8,10H,4-5,9H2.
What are the key properties of 3-[(3-bromophenyl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one?
3-[(3-bromophenyl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one has a molecular weight of 373.21 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one is sourced from PubChem (CID 127028861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).