3-[10-bromo-3-(4-methoxyphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid

C20H15BrN4O4 — CID 56807077

IUPAC3-[10-bromo-3-(4-methoxyphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid
SMILESCOc1ccc(-c2nn3c(CCC(=O)O)nc4ccc(Br)cc4c3nc2=O)cc1
InChIInChI=1S/C20H15BrN4O4/c1-29-13-5-2-11(3-6-13)18-20(28)23-19-14-10-12(21)4-7-15(14)22-16(25(19)24-18)8-9-17(26)27/h2-7,10H,8-9H2,1H3,(H,26,27)
InChIKeyAREGICFOWIWNSN-UHFFFAOYSA-N
MW455.27 g/mol
LogP3.09
Rot. Bonds5

About 3-[10-bromo-3-(4-methoxyphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid

3-[10-bromo-3-(4-methoxyphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid (PubChem CID 56807077) has the molecular formula C20H15BrN4O4 and a molecular weight of 455.27 g/mol. Its IUPAC name is 3-[10-bromo-3-(4-methoxyphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[10-bromo-3-(4-methoxyphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid
PubChem CID56807077
Molecular FormulaC20H15BrN4O4
Molecular Weight455.27 g/mol
Exact Mass454.03
IUPAC Name3-[10-bromo-3-(4-methoxyphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid
SMILESCOc1ccc(-c2nn3c(CCC(=O)O)nc4ccc(Br)cc4c3nc2=O)cc1
InChIInChI=1S/C20H15BrN4O4/c1-29-13-5-2-11(3-6-13)18-20(28)23-19-14-10-12(21)4-7-15(14)22-16(25(19)24-18)8-9-17(26)27/h2-7,10H,8-9H2,1H3,(H,26,27)
InChIKeyAREGICFOWIWNSN-UHFFFAOYSA-N
XLogP3.09
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[10-bromo-3-(4-methoxyphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid?
The IUPAC name of 3-[10-bromo-3-(4-methoxyphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid (CID 56807077) is 3-[10-bromo-3-(4-methoxyphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid.
What is the SMILES notation for 3-[10-bromo-3-(4-methoxyphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid?
The canonical SMILES for 3-[10-bromo-3-(4-methoxyphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid is COc1ccc(-c2nn3c(CCC(=O)O)nc4ccc(Br)cc4c3nc2=O)cc1.
What is the InChIKey of 3-[10-bromo-3-(4-methoxyphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid?
The InChIKey is AREGICFOWIWNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O4/c1-29-13-5-2-11(3-6-13)18-20(28)23-19-14-10-12(21)4-7-15(14)22-16(25(19)24-18)8-9-17(26)27/h2-7,10H,8-9H2,1H3,(H,26,27).
What are the key properties of 3-[10-bromo-3-(4-methoxyphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid?
3-[10-bromo-3-(4-methoxyphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid has a molecular weight of 455.27 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-bromo-3-(4-methoxyphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid is sourced from PubChem (CID 56807077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).