[2-(7-bromo-4-oxoquinazolin-3-yl)-2-(3-chlorophenyl)ethyl] carbamate

C17H13BrClN3O3 — CID 175507315

IUPAC[2-(7-bromo-4-oxoquinazolin-3-yl)-2-(3-chlorophenyl)ethyl] carbamate
SMILESNC(=O)OCC(c1cccc(Cl)c1)n1cnc2cc(Br)ccc2c1=O
InChIInChI=1S/C17H13BrClN3O3/c18-11-4-5-13-14(7-11)21-9-22(16(13)23)15(8-25-17(20)24)10-2-1-3-12(19)6-10/h1-7,9,15H,8H2,(H2,20,24)
InChIKeyDIPGWGSMCGHRAE-UHFFFAOYSA-N
MW422.67 g/mol
LogP3.50
Rot. Bonds4

About [2-(7-bromo-4-oxoquinazolin-3-yl)-2-(3-chlorophenyl)ethyl] carbamate

[2-(7-bromo-4-oxoquinazolin-3-yl)-2-(3-chlorophenyl)ethyl] carbamate (PubChem CID 175507315) has the molecular formula C17H13BrClN3O3 and a molecular weight of 422.67 g/mol. Its IUPAC name is [2-(7-bromo-4-oxoquinazolin-3-yl)-2-(3-chlorophenyl)ethyl] carbamate.

Molecular Properties

Compound Name[2-(7-bromo-4-oxoquinazolin-3-yl)-2-(3-chlorophenyl)ethyl] carbamate
PubChem CID175507315
Molecular FormulaC17H13BrClN3O3
Molecular Weight422.67 g/mol
Exact Mass420.98
IUPAC Name[2-(7-bromo-4-oxoquinazolin-3-yl)-2-(3-chlorophenyl)ethyl] carbamate
SMILESNC(=O)OCC(c1cccc(Cl)c1)n1cnc2cc(Br)ccc2c1=O
InChIInChI=1S/C17H13BrClN3O3/c18-11-4-5-13-14(7-11)21-9-22(16(13)23)15(8-25-17(20)24)10-2-1-3-12(19)6-10/h1-7,9,15H,8H2,(H2,20,24)
InChIKeyDIPGWGSMCGHRAE-UHFFFAOYSA-N
XLogP3.50
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.67
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(7-bromo-4-oxoquinazolin-3-yl)-2-(3-chlorophenyl)ethyl] carbamate?
The IUPAC name of [2-(7-bromo-4-oxoquinazolin-3-yl)-2-(3-chlorophenyl)ethyl] carbamate (CID 175507315) is [2-(7-bromo-4-oxoquinazolin-3-yl)-2-(3-chlorophenyl)ethyl] carbamate.
What is the SMILES notation for [2-(7-bromo-4-oxoquinazolin-3-yl)-2-(3-chlorophenyl)ethyl] carbamate?
The canonical SMILES for [2-(7-bromo-4-oxoquinazolin-3-yl)-2-(3-chlorophenyl)ethyl] carbamate is NC(=O)OCC(c1cccc(Cl)c1)n1cnc2cc(Br)ccc2c1=O.
What is the InChIKey of [2-(7-bromo-4-oxoquinazolin-3-yl)-2-(3-chlorophenyl)ethyl] carbamate?
The InChIKey is DIPGWGSMCGHRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClN3O3/c18-11-4-5-13-14(7-11)21-9-22(16(13)23)15(8-25-17(20)24)10-2-1-3-12(19)6-10/h1-7,9,15H,8H2,(H2,20,24).
What are the key properties of [2-(7-bromo-4-oxoquinazolin-3-yl)-2-(3-chlorophenyl)ethyl] carbamate?
[2-(7-bromo-4-oxoquinazolin-3-yl)-2-(3-chlorophenyl)ethyl] carbamate has a molecular weight of 422.67 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-bromo-4-oxoquinazolin-3-yl)-2-(3-chlorophenyl)ethyl] carbamate is sourced from PubChem (CID 175507315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).