2-(4-chlorophenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine

C20H13ClFN3 — CID 135403299

IUPAC2-(4-chlorophenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine
SMILESFc1ccc2c(c1)C(c1ccccc1)=NNC(c1ccc(Cl)cc1)=N2
InChIInChI=1S/C20H13ClFN3/c21-15-8-6-14(7-9-15)20-23-18-11-10-16(22)12-17(18)19(24-25-20)13-4-2-1-3-5-13/h1-12H,(H,23,25)
InChIKeyXFEAHBAPQDTGSL-UHFFFAOYSA-N
MW349.80 g/mol
LogP4.91
Rot. Bonds2

About 2-(4-chlorophenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine

2-(4-chlorophenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine (PubChem CID 135403299) has the molecular formula C20H13ClFN3 and a molecular weight of 349.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine
PubChem CID135403299
Molecular FormulaC20H13ClFN3
Molecular Weight349.80 g/mol
Exact Mass349.08
IUPAC Name2-(4-chlorophenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine
SMILESFc1ccc2c(c1)C(c1ccccc1)=NNC(c1ccc(Cl)cc1)=N2
InChIInChI=1S/C20H13ClFN3/c21-15-8-6-14(7-9-15)20-23-18-11-10-16(22)12-17(18)19(24-25-20)13-4-2-1-3-5-13/h1-12H,(H,23,25)
InChIKeyXFEAHBAPQDTGSL-UHFFFAOYSA-N
XLogP4.91
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(4-chlorophenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine (CID 135403299) is 2-(4-chlorophenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(4-chlorophenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(4-chlorophenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine is Fc1ccc2c(c1)C(c1ccccc1)=NNC(c1ccc(Cl)cc1)=N2.
What is the InChIKey of 2-(4-chlorophenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine?
The InChIKey is XFEAHBAPQDTGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3/c21-15-8-6-14(7-9-15)20-23-18-11-10-16(22)12-17(18)19(24-25-20)13-4-2-1-3-5-13/h1-12H,(H,23,25).
What are the key properties of 2-(4-chlorophenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine?
2-(4-chlorophenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine has a molecular weight of 349.80 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135403299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).