2-(4-fluorophenyl)-7-methyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine

C20H15FN4 — CID 135530376

IUPAC2-(4-fluorophenyl)-7-methyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESCc1ccc2c(c1)C(c1cccnc1)=NNC(c1ccc(F)cc1)=N2
InChIInChI=1S/C20H15FN4/c1-13-4-9-18-17(11-13)19(15-3-2-10-22-12-15)24-25-20(23-18)14-5-7-16(21)8-6-14/h2-12H,1H3,(H,23,25)
InChIKeyCUALSDLUQZBZFZ-UHFFFAOYSA-N
MW330.37 g/mol
LogP3.96
Rot. Bonds2

About 2-(4-fluorophenyl)-7-methyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine

2-(4-fluorophenyl)-7-methyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine (PubChem CID 135530376) has the molecular formula C20H15FN4 and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7-methyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-7-methyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
PubChem CID135530376
Molecular FormulaC20H15FN4
Molecular Weight330.37 g/mol
Exact Mass330.13
IUPAC Name2-(4-fluorophenyl)-7-methyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESCc1ccc2c(c1)C(c1cccnc1)=NNC(c1ccc(F)cc1)=N2
InChIInChI=1S/C20H15FN4/c1-13-4-9-18-17(11-13)19(15-3-2-10-22-12-15)24-25-20(23-18)14-5-7-16(21)8-6-14/h2-12H,1H3,(H,23,25)
InChIKeyCUALSDLUQZBZFZ-UHFFFAOYSA-N
XLogP3.96
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
5-(4-chlorophenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425974
2-(4-bromophenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425840
7-ethoxy-2-(4-fluorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135471038
7-ethoxy-2-(4-methylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425831
5-(4-ethoxyphenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135471001
2-(3,4-dimethoxyphenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135509270
2-(4-fluorophenyl)-7-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,3,4-benzotriazepine
CID 135477478
7-methoxy-5-(4-methylphenyl)-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135426486
7-ethoxy-2-(4-ethoxyphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135478189
7-bromo-2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425850

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-7-methyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(4-fluorophenyl)-7-methyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine (CID 135530376) is 2-(4-fluorophenyl)-7-methyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(4-fluorophenyl)-7-methyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(4-fluorophenyl)-7-methyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine is Cc1ccc2c(c1)C(c1cccnc1)=NNC(c1ccc(F)cc1)=N2.
What is the InChIKey of 2-(4-fluorophenyl)-7-methyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The InChIKey is CUALSDLUQZBZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4/c1-13-4-9-18-17(11-13)19(15-3-2-10-22-12-15)24-25-20(23-18)14-5-7-16(21)8-6-14/h2-12H,1H3,(H,23,25).
What are the key properties of 2-(4-fluorophenyl)-7-methyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
2-(4-fluorophenyl)-7-methyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine has a molecular weight of 330.37 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-7-methyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135530376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).