2-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine

C22H17F3N4O3 — CID 135509283

IUPAC2-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine
SMILESCOc1cc(OC)cc(C2=Nc3ccc(OC(F)(F)F)cc3C(c3cccnc3)=NN2)c1
InChIInChI=1S/C22H17F3N4O3/c1-30-16-8-14(9-17(10-16)31-2)21-27-19-6-5-15(32-22(23,24)25)11-18(19)20(28-29-21)13-4-3-7-26-12-13/h3-12H,1-2H3,(H,27,29)
InChIKeyMRYVWRWVIKHVJN-UHFFFAOYSA-N
MW442.40 g/mol
LogP4.43
Rot. Bonds5

About 2-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine

2-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine (PubChem CID 135509283) has the molecular formula C22H17F3N4O3 and a molecular weight of 442.40 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine
PubChem CID135509283
Molecular FormulaC22H17F3N4O3
Molecular Weight442.40 g/mol
Exact Mass442.13
IUPAC Name2-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine
SMILESCOc1cc(OC)cc(C2=Nc3ccc(OC(F)(F)F)cc3C(c3cccnc3)=NN2)c1
InChIInChI=1S/C22H17F3N4O3/c1-30-16-8-14(9-17(10-16)31-2)21-27-19-6-5-15(32-22(23,24)25)11-18(19)20(28-29-21)13-4-3-7-26-12-13/h3-12H,1-2H3,(H,27,29)
InChIKeyMRYVWRWVIKHVJN-UHFFFAOYSA-N
XLogP4.43
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine (CID 135509283) is 2-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine is COc1cc(OC)cc(C2=Nc3ccc(OC(F)(F)F)cc3C(c3cccnc3)=NN2)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine?
The InChIKey is MRYVWRWVIKHVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O3/c1-30-16-8-14(9-17(10-16)31-2)21-27-19-6-5-15(32-22(23,24)25)11-18(19)20(28-29-21)13-4-3-7-26-12-13/h3-12H,1-2H3,(H,27,29).
What are the key properties of 2-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine?
2-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine has a molecular weight of 442.40 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135509283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).