2-(6-bromo-4-oxoquinazolin-3-yl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide

C21H18BrN3O4 — CID 55706810

IUPAC2-(6-bromo-4-oxoquinazolin-3-yl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide
SMILESCOc1cccc2cc(C(C)NC(=O)Cn3cnc4ccc(Br)cc4c3=O)oc12
InChIInChI=1S/C21H18BrN3O4/c1-12(18-8-13-4-3-5-17(28-2)20(13)29-18)24-19(26)10-25-11-23-16-7-6-14(22)9-15(16)21(25)27/h3-9,11-12H,10H2,1-2H3,(H,24,26)
InChIKeyCWRBQSXAWWJKBC-UHFFFAOYSA-N
MW456.30 g/mol
LogP3.79
Rot. Bonds5

About 2-(6-bromo-4-oxoquinazolin-3-yl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide

2-(6-bromo-4-oxoquinazolin-3-yl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide (PubChem CID 55706810) has the molecular formula C21H18BrN3O4 and a molecular weight of 456.30 g/mol. Its IUPAC name is 2-(6-bromo-4-oxoquinazolin-3-yl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(6-bromo-4-oxoquinazolin-3-yl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide
PubChem CID55706810
Molecular FormulaC21H18BrN3O4
Molecular Weight456.30 g/mol
Exact Mass455.05
IUPAC Name2-(6-bromo-4-oxoquinazolin-3-yl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide
SMILESCOc1cccc2cc(C(C)NC(=O)Cn3cnc4ccc(Br)cc4c3=O)oc12
InChIInChI=1S/C21H18BrN3O4/c1-12(18-8-13-4-3-5-17(28-2)20(13)29-18)24-19(26)10-25-11-23-16-7-6-14(22)9-15(16)21(25)27/h3-9,11-12H,10H2,1-2H3,(H,24,26)
InChIKeyCWRBQSXAWWJKBC-UHFFFAOYSA-N
XLogP3.79
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-4-oxoquinazolin-3-yl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide?
The IUPAC name of 2-(6-bromo-4-oxoquinazolin-3-yl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide (CID 55706810) is 2-(6-bromo-4-oxoquinazolin-3-yl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-(6-bromo-4-oxoquinazolin-3-yl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide?
The canonical SMILES for 2-(6-bromo-4-oxoquinazolin-3-yl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide is COc1cccc2cc(C(C)NC(=O)Cn3cnc4ccc(Br)cc4c3=O)oc12.
What is the InChIKey of 2-(6-bromo-4-oxoquinazolin-3-yl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide?
The InChIKey is CWRBQSXAWWJKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O4/c1-12(18-8-13-4-3-5-17(28-2)20(13)29-18)24-19(26)10-25-11-23-16-7-6-14(22)9-15(16)21(25)27/h3-9,11-12H,10H2,1-2H3,(H,24,26).
What are the key properties of 2-(6-bromo-4-oxoquinazolin-3-yl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide?
2-(6-bromo-4-oxoquinazolin-3-yl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide has a molecular weight of 456.30 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-4-oxoquinazolin-3-yl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide is sourced from PubChem (CID 55706810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).