N-(3-acetamido-4-methoxyphenyl)-6-bromo-8-methyl-4-oxo-1H-quinoline-3-carboxamide

C20H18BrN3O4 — CID 51126405

IUPACN-(3-acetamido-4-methoxyphenyl)-6-bromo-8-methyl-4-oxo-1H-quinoline-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c[nH]c3c(C)cc(Br)cc3c2=O)cc1NC(C)=O
InChIInChI=1S/C20H18BrN3O4/c1-10-6-12(21)7-14-18(10)22-9-15(19(14)26)20(27)24-13-4-5-17(28-3)16(8-13)23-11(2)25/h4-9H,1-3H3,(H,22,26)(H,23,25)(H,24,27)
InChIKeyKHURQHTUAXWNRJ-UHFFFAOYSA-N
MW444.29 g/mol
LogP3.82
Rot. Bonds4

About N-(3-acetamido-4-methoxyphenyl)-6-bromo-8-methyl-4-oxo-1H-quinoline-3-carboxamide

N-(3-acetamido-4-methoxyphenyl)-6-bromo-8-methyl-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 51126405) has the molecular formula C20H18BrN3O4 and a molecular weight of 444.29 g/mol. Its IUPAC name is N-(3-acetamido-4-methoxyphenyl)-6-bromo-8-methyl-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3-acetamido-4-methoxyphenyl)-6-bromo-8-methyl-4-oxo-1H-quinoline-3-carboxamide
PubChem CID51126405
Molecular FormulaC20H18BrN3O4
Molecular Weight444.29 g/mol
Exact Mass443.05
IUPAC NameN-(3-acetamido-4-methoxyphenyl)-6-bromo-8-methyl-4-oxo-1H-quinoline-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c[nH]c3c(C)cc(Br)cc3c2=O)cc1NC(C)=O
InChIInChI=1S/C20H18BrN3O4/c1-10-6-12(21)7-14-18(10)22-9-15(19(14)26)20(27)24-13-4-5-17(28-3)16(8-13)23-11(2)25/h4-9H,1-3H3,(H,22,26)(H,23,25)(H,24,27)
InChIKeyKHURQHTUAXWNRJ-UHFFFAOYSA-N
XLogP3.82
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-4-methoxyphenyl)-6-bromo-8-methyl-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-(3-acetamido-4-methoxyphenyl)-6-bromo-8-methyl-4-oxo-1H-quinoline-3-carboxamide (CID 51126405) is N-(3-acetamido-4-methoxyphenyl)-6-bromo-8-methyl-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-(3-acetamido-4-methoxyphenyl)-6-bromo-8-methyl-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-(3-acetamido-4-methoxyphenyl)-6-bromo-8-methyl-4-oxo-1H-quinoline-3-carboxamide is COc1ccc(NC(=O)c2c[nH]c3c(C)cc(Br)cc3c2=O)cc1NC(C)=O.
What is the InChIKey of N-(3-acetamido-4-methoxyphenyl)-6-bromo-8-methyl-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is KHURQHTUAXWNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O4/c1-10-6-12(21)7-14-18(10)22-9-15(19(14)26)20(27)24-13-4-5-17(28-3)16(8-13)23-11(2)25/h4-9H,1-3H3,(H,22,26)(H,23,25)(H,24,27).
What are the key properties of N-(3-acetamido-4-methoxyphenyl)-6-bromo-8-methyl-4-oxo-1H-quinoline-3-carboxamide?
N-(3-acetamido-4-methoxyphenyl)-6-bromo-8-methyl-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 444.29 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-4-methoxyphenyl)-6-bromo-8-methyl-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 51126405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).