8-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one

C24H19F4N5O2 — CID 169186437

IUPAC8-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESNc1nc2cc(-c3ccc4c(c3)C(=O)N(Cc3cc(OC(F)(F)F)ccc3F)CCC4)ccn2n1
InChIInChI=1S/C24H19F4N5O2/c25-20-6-5-18(35-24(26,27)28)10-17(20)13-32-8-1-2-14-3-4-15(11-19(14)22(32)34)16-7-9-33-21(12-16)30-23(29)31-33/h3-7,9-12H,1-2,8,13H2,(H2,29,31)
InChIKeyIXBOITARBGYQMW-UHFFFAOYSA-N
MW485.44 g/mol
LogP4.60
Rot. Bonds4

About 8-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one

8-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 169186437) has the molecular formula C24H19F4N5O2 and a molecular weight of 485.44 g/mol. Its IUPAC name is 8-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name8-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID169186437
Molecular FormulaC24H19F4N5O2
Molecular Weight485.44 g/mol
Exact Mass485.15
IUPAC Name8-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESNc1nc2cc(-c3ccc4c(c3)C(=O)N(Cc3cc(OC(F)(F)F)ccc3F)CCC4)ccn2n1
InChIInChI=1S/C24H19F4N5O2/c25-20-6-5-18(35-24(26,27)28)10-17(20)13-32-8-1-2-14-3-4-15(11-19(14)22(32)34)16-7-9-33-21(12-16)30-23(29)31-33/h3-7,9-12H,1-2,8,13H2,(H2,29,31)
InChIKeyIXBOITARBGYQMW-UHFFFAOYSA-N
XLogP4.60
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 8-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one (CID 169186437) is 8-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 8-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 8-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one is Nc1nc2cc(-c3ccc4c(c3)C(=O)N(Cc3cc(OC(F)(F)F)ccc3F)CCC4)ccn2n1.
What is the InChIKey of 8-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is IXBOITARBGYQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O2/c25-20-6-5-18(35-24(26,27)28)10-17(20)13-32-8-1-2-14-3-4-15(11-19(14)22(32)34)16-7-9-33-21(12-16)30-23(29)31-33/h3-7,9-12H,1-2,8,13H2,(H2,29,31).
What are the key properties of 8-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one?
8-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 485.44 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 169186437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).