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

C22H16F3N5O — CID 162668693

IUPAC10-pyridin-4-yl-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
SMILESFC(F)(F)c1cccc(Nc2nnc3n2CCOc2ccc(-c4ccncc4)cc2-3)c1
InChIInChI=1S/C22H16F3N5O/c23-22(24,25)16-2-1-3-17(13-16)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)
InChIKeyBOJVBIBNNHOZCU-UHFFFAOYSA-N
MW423.40 g/mol
LogP5.16
Rot. Bonds3

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

10-pyridin-4-yl-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine (PubChem CID 162668693) has the molecular formula C22H16F3N5O and a molecular weight of 423.40 g/mol. Its IUPAC name is 10-pyridin-4-yl-N-[3-(trifluoromethyl)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-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
PubChem CID162668693
Molecular FormulaC22H16F3N5O
Molecular Weight423.40 g/mol
Exact Mass423.13
IUPAC Name10-pyridin-4-yl-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
SMILESFC(F)(F)c1cccc(Nc2nnc3n2CCOc2ccc(-c4ccncc4)cc2-3)c1
InChIInChI=1S/C22H16F3N5O/c23-22(24,25)16-2-1-3-17(13-16)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)
InChIKeyBOJVBIBNNHOZCU-UHFFFAOYSA-N
XLogP5.16
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.40
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-pyridin-4-yl-N-[3-(trifluoromethyl)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-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine (CID 162668693) is 10-pyridin-4-yl-N-[3-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine is FC(F)(F)c1cccc(Nc2nnc3n2CCOc2ccc(-c4ccncc4)cc2-3)c1.
What is the InChIKey of 10-pyridin-4-yl-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine?
The InChIKey is BOJVBIBNNHOZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O/c23-22(24,25)16-2-1-3-17(13-16)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-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine?
10-pyridin-4-yl-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine has a molecular weight of 423.40 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-pyridin-4-yl-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine is sourced from PubChem (CID 162668693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).