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

C22H15FN6O2 — CID 175738519

IUPAC3-[[9-fluoro-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESCOc1cccc(-c2nc3c4cc(F)ccc4nc(Nc4ccccnc4=O)n3n2)c1
InChIInChI=1S/C22H15FN6O2/c1-31-15-6-4-5-13(11-15)19-27-20-16-12-14(23)8-9-17(16)25-22(29(20)28-19)26-18-7-2-3-10-24-21(18)30/h2-12H,1H3,(H,24,25,26,30)
InChIKeyKORKCIPUWMYVKL-UHFFFAOYSA-N
MW414.40 g/mol
LogP3.59
Rot. Bonds4

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

3-[[9-fluoro-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (PubChem CID 175738519) has the molecular formula C22H15FN6O2 and a molecular weight of 414.40 g/mol. Its IUPAC name is 3-[[9-fluoro-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.

Molecular Properties

Compound Name3-[[9-fluoro-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
PubChem CID175738519
Molecular FormulaC22H15FN6O2
Molecular Weight414.40 g/mol
Exact Mass414.12
IUPAC Name3-[[9-fluoro-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESCOc1cccc(-c2nc3c4cc(F)ccc4nc(Nc4ccccnc4=O)n3n2)c1
InChIInChI=1S/C22H15FN6O2/c1-31-15-6-4-5-13(11-15)19-27-20-16-12-14(23)8-9-17(16)25-22(29(20)28-19)26-18-7-2-3-10-24-21(18)30/h2-12H,1H3,(H,24,25,26,30)
InChIKeyKORKCIPUWMYVKL-UHFFFAOYSA-N
XLogP3.59
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[9-fluoro-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The IUPAC name of 3-[[9-fluoro-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (CID 175738519) is 3-[[9-fluoro-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.
What is the SMILES notation for 3-[[9-fluoro-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The canonical SMILES for 3-[[9-fluoro-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is COc1cccc(-c2nc3c4cc(F)ccc4nc(Nc4ccccnc4=O)n3n2)c1.
What is the InChIKey of 3-[[9-fluoro-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The InChIKey is KORKCIPUWMYVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN6O2/c1-31-15-6-4-5-13(11-15)19-27-20-16-12-14(23)8-9-17(16)25-22(29(20)28-19)26-18-7-2-3-10-24-21(18)30/h2-12H,1H3,(H,24,25,26,30).
What are the key properties of 3-[[9-fluoro-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
3-[[9-fluoro-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one has a molecular weight of 414.40 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-fluoro-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is sourced from PubChem (CID 175738519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).