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

C23H18F3N5O2 — CID 162676176

IUPAC10-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
SMILESCc1cc(-c2ccc3c(c2)-c2nnc(Nc4cccc(OC(F)(F)F)c4)n2CCO3)ccn1
InChIInChI=1S/C23H18F3N5O2/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)28-17-3-2-4-18(13-17)33-23(24,25)26/h2-8,11-13H,9-10H2,1H3,(H,28,30)
InChIKeyPCAMVFAVWHIYLC-UHFFFAOYSA-N
MW453.42 g/mol
LogP5.35
Rot. Bonds4

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

10-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine (PubChem CID 162676176) has the molecular formula C23H18F3N5O2 and a molecular weight of 453.42 g/mol. Its IUPAC name is 10-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
PubChem CID162676176
Molecular FormulaC23H18F3N5O2
Molecular Weight453.42 g/mol
Exact Mass453.14
IUPAC Name10-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
SMILESCc1cc(-c2ccc3c(c2)-c2nnc(Nc4cccc(OC(F)(F)F)c4)n2CCO3)ccn1
InChIInChI=1S/C23H18F3N5O2/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)28-17-3-2-4-18(13-17)33-23(24,25)26/h2-8,11-13H,9-10H2,1H3,(H,28,30)
InChIKeyPCAMVFAVWHIYLC-UHFFFAOYSA-N
XLogP5.35
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine (CID 162676176) is 10-(2-methyl-4-pyridinyl)-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-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine is Cc1cc(-c2ccc3c(c2)-c2nnc(Nc4cccc(OC(F)(F)F)c4)n2CCO3)ccn1.
What is the InChIKey of 10-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine?
The InChIKey is PCAMVFAVWHIYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2/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)28-17-3-2-4-18(13-17)33-23(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-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine?
10-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine has a molecular weight of 453.42 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine is sourced from PubChem (CID 162676176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).