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

C23H18F3N5O — CID 162668988

IUPAC10-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
SMILESCc1cc(-c2ccc3c(c2)-c2nnc(Nc4cccc(C(F)(F)F)c4)n2CCO3)ccn1
InChIInChI=1S/C23H18F3N5O/c1-14-11-16(7-8-27-14)15-5-6-20-19(12-15)21-29-30-22(31(21)9-10-32-20)28-18-4-2-3-17(13-18)23(24,25)26/h2-8,11-13H,9-10H2,1H3,(H,28,30)
InChIKeyPNOVIOUSABCJCS-UHFFFAOYSA-N
MW437.43 g/mol
LogP5.47
Rot. Bonds3

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

10-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine (PubChem CID 162668988) has the molecular formula C23H18F3N5O and a molecular weight of 437.43 g/mol. Its IUPAC name is 10-(2-methyl-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-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
PubChem CID162668988
Molecular FormulaC23H18F3N5O
Molecular Weight437.43 g/mol
Exact Mass437.15
IUPAC Name10-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
SMILESCc1cc(-c2ccc3c(c2)-c2nnc(Nc4cccc(C(F)(F)F)c4)n2CCO3)ccn1
InChIInChI=1S/C23H18F3N5O/c1-14-11-16(7-8-27-14)15-5-6-20-19(12-15)21-29-30-22(31(21)9-10-32-20)28-18-4-2-3-17(13-18)23(24,25)26/h2-8,11-13H,9-10H2,1H3,(H,28,30)
InChIKeyPNOVIOUSABCJCS-UHFFFAOYSA-N
XLogP5.47
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.43
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-(2-methyl-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-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine (CID 162668988) is 10-(2-methyl-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-methyl-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-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine is Cc1cc(-c2ccc3c(c2)-c2nnc(Nc4cccc(C(F)(F)F)c4)n2CCO3)ccn1.
What is the InChIKey of 10-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine?
The InChIKey is PNOVIOUSABCJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O/c1-14-11-16(7-8-27-14)15-5-6-20-19(12-15)21-29-30-22(31(21)9-10-32-20)28-18-4-2-3-17(13-18)23(24,25)26/h2-8,11-13H,9-10H2,1H3,(H,28,30).
What are the key properties of 10-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine?
10-(2-methyl-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 437.43 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-methyl-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 162668988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).