7-chloro-5-(3,4-diethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine

C24H21ClFN3O2 — CID 135425675

IUPAC7-chloro-5-(3,4-diethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(Cl)cc32)cc1OCC
InChIInChI=1S/C24H21ClFN3O2/c1-3-30-21-12-7-16(13-22(21)31-4-2)23-19-14-17(25)8-11-20(19)27-24(29-28-23)15-5-9-18(26)10-6-15/h5-14H,3-4H2,1-2H3,(H,27,29)
InChIKeyDYITWACWASDXRS-UHFFFAOYSA-N
MW437.90 g/mol
LogP5.71
Rot. Bonds6

About 7-chloro-5-(3,4-diethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine

7-chloro-5-(3,4-diethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine (PubChem CID 135425675) has the molecular formula C24H21ClFN3O2 and a molecular weight of 437.90 g/mol. Its IUPAC name is 7-chloro-5-(3,4-diethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-chloro-5-(3,4-diethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine
PubChem CID135425675
Molecular FormulaC24H21ClFN3O2
Molecular Weight437.90 g/mol
Exact Mass437.13
IUPAC Name7-chloro-5-(3,4-diethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(Cl)cc32)cc1OCC
InChIInChI=1S/C24H21ClFN3O2/c1-3-30-21-12-7-16(13-22(21)31-4-2)23-19-14-17(25)8-11-20(19)27-24(29-28-23)15-5-9-18(26)10-6-15/h5-14H,3-4H2,1-2H3,(H,27,29)
InChIKeyDYITWACWASDXRS-UHFFFAOYSA-N
XLogP5.71
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.90
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-chloro-5-(3,4-diethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(3,4-diethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-chloro-5-(3,4-diethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine (CID 135425675) is 7-chloro-5-(3,4-diethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-chloro-5-(3,4-diethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-chloro-5-(3,4-diethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine is CCOc1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(Cl)cc32)cc1OCC.
What is the InChIKey of 7-chloro-5-(3,4-diethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine?
The InChIKey is DYITWACWASDXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O2/c1-3-30-21-12-7-16(13-22(21)31-4-2)23-19-14-17(25)8-11-20(19)27-24(29-28-23)15-5-9-18(26)10-6-15/h5-14H,3-4H2,1-2H3,(H,27,29).
What are the key properties of 7-chloro-5-(3,4-diethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine?
7-chloro-5-(3,4-diethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine has a molecular weight of 437.90 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(3,4-diethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).