7-fluoro-2-phenyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine

C19H13FN4 — CID 135506321

IUPAC7-fluoro-2-phenyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESFc1ccc2c(c1)C(c1cccnc1)=NNC(c1ccccc1)=N2
InChIInChI=1S/C19H13FN4/c20-15-8-9-17-16(11-15)18(14-7-4-10-21-12-14)23-24-19(22-17)13-5-2-1-3-6-13/h1-12H,(H,22,24)
InChIKeyJYEJJZYTOUZIAH-UHFFFAOYSA-N
MW316.34 g/mol
LogP3.65
Rot. Bonds2

About 7-fluoro-2-phenyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine

7-fluoro-2-phenyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine (PubChem CID 135506321) has the molecular formula C19H13FN4 and a molecular weight of 316.34 g/mol. Its IUPAC name is 7-fluoro-2-phenyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-fluoro-2-phenyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
PubChem CID135506321
Molecular FormulaC19H13FN4
Molecular Weight316.34 g/mol
Exact Mass316.11
IUPAC Name7-fluoro-2-phenyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESFc1ccc2c(c1)C(c1cccnc1)=NNC(c1ccccc1)=N2
InChIInChI=1S/C19H13FN4/c20-15-8-9-17-16(11-15)18(14-7-4-10-21-12-14)23-24-19(22-17)13-5-2-1-3-6-13/h1-12H,(H,22,24)
InChIKeyJYEJJZYTOUZIAH-UHFFFAOYSA-N
XLogP3.65
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-(3,4-dimethoxyphenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135509270
7-ethoxy-2-(4-fluorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135471038
2-(4-chlorophenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine
CID 135403299
7-bromo-2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425850
2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425808
7-ethoxy-2-(4-ethoxyphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135478189
2-(4-tert-butylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425806
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

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-phenyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-fluoro-2-phenyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine (CID 135506321) is 7-fluoro-2-phenyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-fluoro-2-phenyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-fluoro-2-phenyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine is Fc1ccc2c(c1)C(c1cccnc1)=NNC(c1ccccc1)=N2.
What is the InChIKey of 7-fluoro-2-phenyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The InChIKey is JYEJJZYTOUZIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4/c20-15-8-9-17-16(11-15)18(14-7-4-10-21-12-14)23-24-19(22-17)13-5-2-1-3-6-13/h1-12H,(H,22,24).
What are the key properties of 7-fluoro-2-phenyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
7-fluoro-2-phenyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine has a molecular weight of 316.34 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-phenyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135506321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).