2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C23H20F2N4O2 — CID 68507279

IUPAC2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCN1CCC(Oc2cc(F)cc(F)c2)c2ccc(-n3nc4ccccn4c3=O)cc2C1
InChIInChI=1S/C23H20F2N4O2/c1-27-9-7-21(31-19-12-16(24)11-17(25)13-19)20-6-5-18(10-15(20)14-27)29-23(30)28-8-3-2-4-22(28)26-29/h2-6,8,10-13,21H,7,9,14H2,1H3
InChIKeyWPFVKABBQMSLTE-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.72
Rot. Bonds3

About 2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 68507279) has the molecular formula C23H20F2N4O2 and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID68507279
Molecular FormulaC23H20F2N4O2
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCN1CCC(Oc2cc(F)cc(F)c2)c2ccc(-n3nc4ccccn4c3=O)cc2C1
InChIInChI=1S/C23H20F2N4O2/c1-27-9-7-21(31-19-12-16(24)11-17(25)13-19)20-6-5-18(10-15(20)14-27)29-23(30)28-8-3-2-4-22(28)26-29/h2-6,8,10-13,21H,7,9,14H2,1H3
InChIKeyWPFVKABBQMSLTE-UHFFFAOYSA-N
XLogP3.72
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 68507279) is 2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is CN1CCC(Oc2cc(F)cc(F)c2)c2ccc(-n3nc4ccccn4c3=O)cc2C1.
What is the InChIKey of 2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is WPFVKABBQMSLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O2/c1-27-9-7-21(31-19-12-16(24)11-17(25)13-19)20-6-5-18(10-15(20)14-27)29-23(30)28-8-3-2-4-22(28)26-29/h2-6,8,10-13,21H,7,9,14H2,1H3.
What are the key properties of 2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 422.44 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 68507279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).