3-[[2-(4-methoxyphenyl)-10-(oxan-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one

C27H24N6O3 — CID 175738276

IUPAC3-[[2-(4-methoxyphenyl)-10-(oxan-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESCOc1ccc(-c2nc3c4c(C5CCOCC5)cccc4nc(Nc4ccccnc4=O)n3n2)cc1
InChIInChI=1S/C27H24N6O3/c1-35-19-10-8-18(9-11-19)24-31-25-23-20(17-12-15-36-16-13-17)5-4-7-21(23)29-27(33(25)32-24)30-22-6-2-3-14-28-26(22)34/h2-11,14,17H,12-13,15-16H2,1H3,(H,28,29,30,34)
InChIKeyRTAQTNNUPRKLOH-UHFFFAOYSA-N
MW480.53 g/mol
LogP4.35
Rot. Bonds5

About 3-[[2-(4-methoxyphenyl)-10-(oxan-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one

3-[[2-(4-methoxyphenyl)-10-(oxan-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (PubChem CID 175738276) has the molecular formula C27H24N6O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is 3-[[2-(4-methoxyphenyl)-10-(oxan-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.

Molecular Properties

Compound Name3-[[2-(4-methoxyphenyl)-10-(oxan-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
PubChem CID175738276
Molecular FormulaC27H24N6O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Name3-[[2-(4-methoxyphenyl)-10-(oxan-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESCOc1ccc(-c2nc3c4c(C5CCOCC5)cccc4nc(Nc4ccccnc4=O)n3n2)cc1
InChIInChI=1S/C27H24N6O3/c1-35-19-10-8-18(9-11-19)24-31-25-23-20(17-12-15-36-16-13-17)5-4-7-21(23)29-27(33(25)32-24)30-22-6-2-3-14-28-26(22)34/h2-11,14,17H,12-13,15-16H2,1H3,(H,28,29,30,34)
InChIKeyRTAQTNNUPRKLOH-UHFFFAOYSA-N
XLogP4.35
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methoxyphenyl)-10-(oxan-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The IUPAC name of 3-[[2-(4-methoxyphenyl)-10-(oxan-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (CID 175738276) is 3-[[2-(4-methoxyphenyl)-10-(oxan-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.
What is the SMILES notation for 3-[[2-(4-methoxyphenyl)-10-(oxan-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The canonical SMILES for 3-[[2-(4-methoxyphenyl)-10-(oxan-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is COc1ccc(-c2nc3c4c(C5CCOCC5)cccc4nc(Nc4ccccnc4=O)n3n2)cc1.
What is the InChIKey of 3-[[2-(4-methoxyphenyl)-10-(oxan-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The InChIKey is RTAQTNNUPRKLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3/c1-35-19-10-8-18(9-11-19)24-31-25-23-20(17-12-15-36-16-13-17)5-4-7-21(23)29-27(33(25)32-24)30-22-6-2-3-14-28-26(22)34/h2-11,14,17H,12-13,15-16H2,1H3,(H,28,29,30,34).
What are the key properties of 3-[[2-(4-methoxyphenyl)-10-(oxan-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
3-[[2-(4-methoxyphenyl)-10-(oxan-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one has a molecular weight of 480.53 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methoxyphenyl)-10-(oxan-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is sourced from PubChem (CID 175738276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).