3-[[8,9-dimethoxy-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one

C24H20N6O4 — CID 175738375

IUPAC3-[[8,9-dimethoxy-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESCOc1ccc(-c2nc3c4cc(OC)c(OC)cc4nc(Nc4ccccnc4=O)n3n2)cc1
InChIInChI=1S/C24H20N6O4/c1-32-15-9-7-14(8-10-15)21-28-22-16-12-19(33-2)20(34-3)13-18(16)27-24(30(22)29-21)26-17-6-4-5-11-25-23(17)31/h4-13H,1-3H3,(H,25,26,27,31)
InChIKeyPGCFAULYJSPTNP-UHFFFAOYSA-N
MW456.46 g/mol
LogP3.47
Rot. Bonds6

About 3-[[8,9-dimethoxy-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one

3-[[8,9-dimethoxy-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (PubChem CID 175738375) has the molecular formula C24H20N6O4 and a molecular weight of 456.46 g/mol. Its IUPAC name is 3-[[8,9-dimethoxy-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.

Molecular Properties

Compound Name3-[[8,9-dimethoxy-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
PubChem CID175738375
Molecular FormulaC24H20N6O4
Molecular Weight456.46 g/mol
Exact Mass456.15
IUPAC Name3-[[8,9-dimethoxy-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESCOc1ccc(-c2nc3c4cc(OC)c(OC)cc4nc(Nc4ccccnc4=O)n3n2)cc1
InChIInChI=1S/C24H20N6O4/c1-32-15-9-7-14(8-10-15)21-28-22-16-12-19(33-2)20(34-3)13-18(16)27-24(30(22)29-21)26-17-6-4-5-11-25-23(17)31/h4-13H,1-3H3,(H,25,26,27,31)
InChIKeyPGCFAULYJSPTNP-UHFFFAOYSA-N
XLogP3.47
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[8,9-dimethoxy-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The IUPAC name of 3-[[8,9-dimethoxy-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (CID 175738375) is 3-[[8,9-dimethoxy-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.
What is the SMILES notation for 3-[[8,9-dimethoxy-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The canonical SMILES for 3-[[8,9-dimethoxy-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is COc1ccc(-c2nc3c4cc(OC)c(OC)cc4nc(Nc4ccccnc4=O)n3n2)cc1.
What is the InChIKey of 3-[[8,9-dimethoxy-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The InChIKey is PGCFAULYJSPTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O4/c1-32-15-9-7-14(8-10-15)21-28-22-16-12-19(33-2)20(34-3)13-18(16)27-24(30(22)29-21)26-17-6-4-5-11-25-23(17)31/h4-13H,1-3H3,(H,25,26,27,31).
What are the key properties of 3-[[8,9-dimethoxy-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
3-[[8,9-dimethoxy-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one has a molecular weight of 456.46 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8,9-dimethoxy-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is sourced from PubChem (CID 175738375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).