5-(4-fluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine

C22H18FN3O2 — CID 135452661

IUPAC5-(4-fluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
SMILESCOc1ccc(C2=Nc3ccc(OC)cc3C(c3ccc(F)cc3)=NN2)cc1
InChIInChI=1S/C22H18FN3O2/c1-27-17-9-5-15(6-10-17)22-24-20-12-11-18(28-2)13-19(20)21(25-26-22)14-3-7-16(23)8-4-14/h3-13H,1-2H3,(H,24,26)
InChIKeyJUVNKRDVSHLAMC-UHFFFAOYSA-N
MW375.40 g/mol
LogP4.28
Rot. Bonds4

About 5-(4-fluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine

5-(4-fluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine (PubChem CID 135452661) has the molecular formula C22H18FN3O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
PubChem CID135452661
Molecular FormulaC22H18FN3O2
Molecular Weight375.40 g/mol
Exact Mass375.14
IUPAC Name5-(4-fluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
SMILESCOc1ccc(C2=Nc3ccc(OC)cc3C(c3ccc(F)cc3)=NN2)cc1
InChIInChI=1S/C22H18FN3O2/c1-27-17-9-5-15(6-10-17)22-24-20-12-11-18(28-2)13-19(20)21(25-26-22)14-3-7-16(23)8-4-14/h3-13H,1-2H3,(H,24,26)
InChIKeyJUVNKRDVSHLAMC-UHFFFAOYSA-N
XLogP4.28
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 5-(4-fluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine (CID 135452661) is 5-(4-fluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 5-(4-fluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 5-(4-fluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine is COc1ccc(C2=Nc3ccc(OC)cc3C(c3ccc(F)cc3)=NN2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine?
The InChIKey is JUVNKRDVSHLAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2/c1-27-17-9-5-15(6-10-17)22-24-20-12-11-18(28-2)13-19(20)21(25-26-22)14-3-7-16(23)8-4-14/h3-13H,1-2H3,(H,24,26).
What are the key properties of 5-(4-fluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine?
5-(4-fluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine has a molecular weight of 375.40 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135452661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).