N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide

C23H17BrClN3O5 — CID 3470134

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESO=C1Nc2ccc(Br)cc2C(O)(C(=O)NCc2ccc3c(c2)OCO3)N1c1ccc(Cl)cc1
InChIInChI=1S/C23H17BrClN3O5/c24-14-2-7-18-17(10-14)23(31,28(22(30)27-18)16-5-3-15(25)4-6-16)21(29)26-11-13-1-8-19-20(9-13)33-12-32-19/h1-10,31H,11-12H2,(H,26,29)(H,27,30)
InChIKeyREOHBSSFYGMTOJ-UHFFFAOYSA-N
MW530.76 g/mol
LogP4.34
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (PubChem CID 3470134) has the molecular formula C23H17BrClN3O5 and a molecular weight of 530.76 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
PubChem CID3470134
Molecular FormulaC23H17BrClN3O5
Molecular Weight530.76 g/mol
Exact Mass529.00
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESO=C1Nc2ccc(Br)cc2C(O)(C(=O)NCc2ccc3c(c2)OCO3)N1c1ccc(Cl)cc1
InChIInChI=1S/C23H17BrClN3O5/c24-14-2-7-18-17(10-14)23(31,28(22(30)27-18)16-5-3-15(25)4-6-16)21(29)26-11-13-1-8-19-20(9-13)33-12-32-19/h1-10,31H,11-12H2,(H,26,29)(H,27,30)
InChIKeyREOHBSSFYGMTOJ-UHFFFAOYSA-N
XLogP4.34
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.76
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N-[3-(4-benzylpiperazin-1-yl)propyl]-6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
CID 46504566
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 5021434
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide
CID 19701963
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2890119
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-sulfanylbenzamide
CID 107028820
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-3-oxo-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
CID 178186658
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichlorobenzamide
CID 673796
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 10224224
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 3613067
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
N-(1,3-benzodioxol-5-ylmethyl)-4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide
CID 46323742

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (CID 3470134) is N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is O=C1Nc2ccc(Br)cc2C(O)(C(=O)NCc2ccc3c(c2)OCO3)N1c1ccc(Cl)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The InChIKey is REOHBSSFYGMTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrClN3O5/c24-14-2-7-18-17(10-14)23(31,28(22(30)27-18)16-5-3-15(25)4-6-16)21(29)26-11-13-1-8-19-20(9-13)33-12-32-19/h1-10,31H,11-12H2,(H,26,29)(H,27,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide has a molecular weight of 530.76 g/mol, XLogP of 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 3470134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).