10-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine

C22H16F3N5O2 — CID 162655226

IUPAC10-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
SMILESFC(F)(F)Oc1cccc(Nc2nnc3n2CCOc2ccc(-c4ccncc4)cc2-3)c1
InChIInChI=1S/C22H16F3N5O2/c23-22(24,25)32-17-3-1-2-16(13-17)27-21-29-28-20-18-12-15(14-6-8-26-9-7-14)4-5-19(18)31-11-10-30(20)21/h1-9,12-13H,10-11H2,(H,27,29)
InChIKeyPNEPEMQXIDAAKV-UHFFFAOYSA-N
MW439.40 g/mol
LogP5.04
Rot. Bonds4

About 10-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine

10-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine (PubChem CID 162655226) has the molecular formula C22H16F3N5O2 and a molecular weight of 439.40 g/mol. Its IUPAC name is 10-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine.

Molecular Properties

Compound Name10-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
PubChem CID162655226
Molecular FormulaC22H16F3N5O2
Molecular Weight439.40 g/mol
Exact Mass439.13
IUPAC Name10-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
SMILESFC(F)(F)Oc1cccc(Nc2nnc3n2CCOc2ccc(-c4ccncc4)cc2-3)c1
InChIInChI=1S/C22H16F3N5O2/c23-22(24,25)32-17-3-1-2-16(13-17)27-21-29-28-20-18-12-15(14-6-8-26-9-7-14)4-5-19(18)31-11-10-30(20)21/h1-9,12-13H,10-11H2,(H,27,29)
InChIKeyPNEPEMQXIDAAKV-UHFFFAOYSA-N
XLogP5.04
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.40
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine?
The IUPAC name of 10-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine (CID 162655226) is 10-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine.
What is the SMILES notation for 10-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine?
The canonical SMILES for 10-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine is FC(F)(F)Oc1cccc(Nc2nnc3n2CCOc2ccc(-c4ccncc4)cc2-3)c1.
What is the InChIKey of 10-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine?
The InChIKey is PNEPEMQXIDAAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O2/c23-22(24,25)32-17-3-1-2-16(13-17)27-21-29-28-20-18-12-15(14-6-8-26-9-7-14)4-5-19(18)31-11-10-30(20)21/h1-9,12-13H,10-11H2,(H,27,29).
What are the key properties of 10-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine?
10-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine has a molecular weight of 439.40 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine is sourced from PubChem (CID 162655226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).