(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate

C20H17BrN2O5 — CID 27939323

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
SMILESCc1cccc2c(=O)n(CC(=O)OCc3cc4c(cc3Br)OCCO4)cnc12
InChIInChI=1S/C20H17BrN2O5/c1-12-3-2-4-14-19(12)22-11-23(20(14)25)9-18(24)28-10-13-7-16-17(8-15(13)21)27-6-5-26-16/h2-4,7-8,11H,5-6,9-10H2,1H3
InChIKeyJLVWZRQSWJJIFW-UHFFFAOYSA-N
MW445.27 g/mol
LogP2.98
Rot. Bonds4

About (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate (PubChem CID 27939323) has the molecular formula C20H17BrN2O5 and a molecular weight of 445.27 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
PubChem CID27939323
Molecular FormulaC20H17BrN2O5
Molecular Weight445.27 g/mol
Exact Mass444.03
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
SMILESCc1cccc2c(=O)n(CC(=O)OCc3cc4c(cc3Br)OCCO4)cnc12
InChIInChI=1S/C20H17BrN2O5/c1-12-3-2-4-14-19(12)22-11-23(20(14)25)9-18(24)28-10-13-7-16-17(8-15(13)21)27-6-5-26-16/h2-4,7-8,11H,5-6,9-10H2,1H3
InChIKeyJLVWZRQSWJJIFW-UHFFFAOYSA-N
XLogP2.98
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate (CID 27939323) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate is Cc1cccc2c(=O)n(CC(=O)OCc3cc4c(cc3Br)OCCO4)cnc12.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate?
The InChIKey is JLVWZRQSWJJIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O5/c1-12-3-2-4-14-19(12)22-11-23(20(14)25)9-18(24)28-10-13-7-16-17(8-15(13)21)27-6-5-26-16/h2-4,7-8,11H,5-6,9-10H2,1H3.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate has a molecular weight of 445.27 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate is sourced from PubChem (CID 27939323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).