N-[(2S)-6-bromo-2-(2-hydroxy-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide

C23H18BrN3O6 — CID 1009122

IUPACN-[(2S)-6-bromo-2-(2-hydroxy-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(O)c([C@H]2Nc3ccc(Br)cc3C(=O)N2NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H18BrN3O6/c1-31-14-4-6-18(28)16(10-14)21-25-17-5-3-13(24)9-15(17)23(30)27(21)26-22(29)12-2-7-19-20(8-12)33-11-32-19/h2-10,21,25,28H,11H2,1H3,(H,26,29)/t21-/m0/s1
InChIKeyVHOVVJSETBDMEB-NRFANRHFSA-N
MW512.32 g/mol
LogP3.80
Rot. Bonds4

About N-[(2S)-6-bromo-2-(2-hydroxy-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide

N-[(2S)-6-bromo-2-(2-hydroxy-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 1009122) has the molecular formula C23H18BrN3O6 and a molecular weight of 512.32 g/mol. Its IUPAC name is N-[(2S)-6-bromo-2-(2-hydroxy-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-6-bromo-2-(2-hydroxy-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID1009122
Molecular FormulaC23H18BrN3O6
Molecular Weight512.32 g/mol
Exact Mass511.04
IUPAC NameN-[(2S)-6-bromo-2-(2-hydroxy-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(O)c([C@H]2Nc3ccc(Br)cc3C(=O)N2NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H18BrN3O6/c1-31-14-4-6-18(28)16(10-14)21-25-17-5-3-13(24)9-15(17)23(30)27(21)26-22(29)12-2-7-19-20(8-12)33-11-32-19/h2-10,21,25,28H,11H2,1H3,(H,26,29)/t21-/m0/s1
InChIKeyVHOVVJSETBDMEB-NRFANRHFSA-N
XLogP3.80
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.32
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-bromo-2-(2-hydroxy-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2S)-6-bromo-2-(2-hydroxy-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide (CID 1009122) is N-[(2S)-6-bromo-2-(2-hydroxy-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2S)-6-bromo-2-(2-hydroxy-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2S)-6-bromo-2-(2-hydroxy-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide is COc1ccc(O)c([C@H]2Nc3ccc(Br)cc3C(=O)N2NC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[(2S)-6-bromo-2-(2-hydroxy-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is VHOVVJSETBDMEB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H18BrN3O6/c1-31-14-4-6-18(28)16(10-14)21-25-17-5-3-13(24)9-15(17)23(30)27(21)26-22(29)12-2-7-19-20(8-12)33-11-32-19/h2-10,21,25,28H,11H2,1H3,(H,26,29)/t21-/m0/s1.
What are the key properties of N-[(2S)-6-bromo-2-(2-hydroxy-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[(2S)-6-bromo-2-(2-hydroxy-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 512.32 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-bromo-2-(2-hydroxy-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 1009122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).