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

C21H17FN4O2 — CID 135509270

IUPAC2-(3,4-dimethoxyphenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESCOc1ccc(C2=Nc3ccc(F)cc3C(c3cccnc3)=NN2)cc1OC
InChIInChI=1S/C21H17FN4O2/c1-27-18-8-5-13(10-19(18)28-2)21-24-17-7-6-15(22)11-16(17)20(25-26-21)14-4-3-9-23-12-14/h3-12H,1-2H3,(H,24,26)
InChIKeyCSSNBDVIFWEVBW-UHFFFAOYSA-N
MW376.39 g/mol
LogP3.67
Rot. Bonds4

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

2-(3,4-dimethoxyphenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine (PubChem CID 135509270) has the molecular formula C21H17FN4O2 and a molecular weight of 376.39 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
PubChem CID135509270
Molecular FormulaC21H17FN4O2
Molecular Weight376.39 g/mol
Exact Mass376.13
IUPAC Name2-(3,4-dimethoxyphenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESCOc1ccc(C2=Nc3ccc(F)cc3C(c3cccnc3)=NN2)cc1OC
InChIInChI=1S/C21H17FN4O2/c1-27-18-8-5-13(10-19(18)28-2)21-24-17-7-6-15(22)11-16(17)20(25-26-21)14-4-3-9-23-12-14/h3-12H,1-2H3,(H,24,26)
InChIKeyCSSNBDVIFWEVBW-UHFFFAOYSA-N
XLogP3.67
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-fluoro-2-phenyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135506321
2-(4-chlorophenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425839
2-(4-bromophenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425840
2-(4-fluorophenyl)-7-methyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135530376
7-ethoxy-2-(4-fluorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135471038
2-(3,5-dimethoxyphenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135412980
2-(4-bromophenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425827
7-methoxy-5-(4-methylphenyl)-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135426486
2-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine
CID 135509283
7-ethoxy-2-(4-ethoxyphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135478189
7-ethoxy-2-(4-methylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425831
5-(4-fluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135452661

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine (CID 135509270) is 2-(3,4-dimethoxyphenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine is COc1ccc(C2=Nc3ccc(F)cc3C(c3cccnc3)=NN2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The InChIKey is CSSNBDVIFWEVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2/c1-27-18-8-5-13(10-19(18)28-2)21-24-17-7-6-15(22)11-16(17)20(25-26-21)14-4-3-9-23-12-14/h3-12H,1-2H3,(H,24,26).
What are the key properties of 2-(3,4-dimethoxyphenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
2-(3,4-dimethoxyphenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine has a molecular weight of 376.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135509270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).