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

C24H20F3N5O — CID 162653296

IUPAC10-(2-ethyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
SMILESCCc1cc(-c2ccc3c(c2)-c2nnc(Nc4cccc(C(F)(F)F)c4)n2CCO3)ccn1
InChIInChI=1S/C24H20F3N5O/c1-2-18-12-16(8-9-28-18)15-6-7-21-20(13-15)22-30-31-23(32(22)10-11-33-21)29-19-5-3-4-17(14-19)24(25,26)27/h3-9,12-14H,2,10-11H2,1H3,(H,29,31)
InChIKeyBKGOKPQNNKWLHW-UHFFFAOYSA-N
MW451.45 g/mol
LogP5.72
Rot. Bonds4

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

10-(2-ethyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine (PubChem CID 162653296) has the molecular formula C24H20F3N5O and a molecular weight of 451.45 g/mol. Its IUPAC name is 10-(2-ethyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine.

Molecular Properties

Compound Name10-(2-ethyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
PubChem CID162653296
Molecular FormulaC24H20F3N5O
Molecular Weight451.45 g/mol
Exact Mass451.16
IUPAC Name10-(2-ethyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
SMILESCCc1cc(-c2ccc3c(c2)-c2nnc(Nc4cccc(C(F)(F)F)c4)n2CCO3)ccn1
InChIInChI=1S/C24H20F3N5O/c1-2-18-12-16(8-9-28-18)15-6-7-21-20(13-15)22-30-31-23(32(22)10-11-33-21)29-19-5-3-4-17(14-19)24(25,26)27/h3-9,12-14H,2,10-11H2,1H3,(H,29,31)
InChIKeyBKGOKPQNNKWLHW-UHFFFAOYSA-N
XLogP5.72
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-(2-ethyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine?
The IUPAC name of 10-(2-ethyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine (CID 162653296) is 10-(2-ethyl-4-pyridinyl)-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-(2-ethyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine?
The canonical SMILES for 10-(2-ethyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine is CCc1cc(-c2ccc3c(c2)-c2nnc(Nc4cccc(C(F)(F)F)c4)n2CCO3)ccn1.
What is the InChIKey of 10-(2-ethyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine?
The InChIKey is BKGOKPQNNKWLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O/c1-2-18-12-16(8-9-28-18)15-6-7-21-20(13-15)22-30-31-23(32(22)10-11-33-21)29-19-5-3-4-17(14-19)24(25,26)27/h3-9,12-14H,2,10-11H2,1H3,(H,29,31).
What are the key properties of 10-(2-ethyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine?
10-(2-ethyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine has a molecular weight of 451.45 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-ethyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine is sourced from PubChem (CID 162653296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).