7-fluoro-2-(4-fluorophenyl)-5-(4-propoxyphenyl)-3H-1,3,4-benzotriazepine

C23H19F2N3O — CID 135527519

IUPAC7-fluoro-2-(4-fluorophenyl)-5-(4-propoxyphenyl)-3H-1,3,4-benzotriazepine
SMILESCCCOc1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(F)cc32)cc1
InChIInChI=1S/C23H19F2N3O/c1-2-13-29-19-10-5-15(6-11-19)22-20-14-18(25)9-12-21(20)26-23(28-27-22)16-3-7-17(24)8-4-16/h3-12,14H,2,13H2,1H3,(H,26,28)
InChIKeyPBRGYCFQMNZKTL-UHFFFAOYSA-N
MW391.42 g/mol
LogP5.19
Rot. Bonds5

About 7-fluoro-2-(4-fluorophenyl)-5-(4-propoxyphenyl)-3H-1,3,4-benzotriazepine

7-fluoro-2-(4-fluorophenyl)-5-(4-propoxyphenyl)-3H-1,3,4-benzotriazepine (PubChem CID 135527519) has the molecular formula C23H19F2N3O and a molecular weight of 391.42 g/mol. Its IUPAC name is 7-fluoro-2-(4-fluorophenyl)-5-(4-propoxyphenyl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-fluoro-2-(4-fluorophenyl)-5-(4-propoxyphenyl)-3H-1,3,4-benzotriazepine
PubChem CID135527519
Molecular FormulaC23H19F2N3O
Molecular Weight391.42 g/mol
Exact Mass391.15
IUPAC Name7-fluoro-2-(4-fluorophenyl)-5-(4-propoxyphenyl)-3H-1,3,4-benzotriazepine
SMILESCCCOc1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(F)cc32)cc1
InChIInChI=1S/C23H19F2N3O/c1-2-13-29-19-10-5-15(6-11-19)22-20-14-18(25)9-12-21(20)26-23(28-27-22)16-3-7-17(24)8-4-16/h3-12,14H,2,13H2,1H3,(H,26,28)
InChIKeyPBRGYCFQMNZKTL-UHFFFAOYSA-N
XLogP5.19
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.42
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-(4-fluorophenyl)-5-(4-propoxyphenyl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-fluoro-2-(4-fluorophenyl)-5-(4-propoxyphenyl)-3H-1,3,4-benzotriazepine (CID 135527519) is 7-fluoro-2-(4-fluorophenyl)-5-(4-propoxyphenyl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-fluoro-2-(4-fluorophenyl)-5-(4-propoxyphenyl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-fluoro-2-(4-fluorophenyl)-5-(4-propoxyphenyl)-3H-1,3,4-benzotriazepine is CCCOc1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(F)cc32)cc1.
What is the InChIKey of 7-fluoro-2-(4-fluorophenyl)-5-(4-propoxyphenyl)-3H-1,3,4-benzotriazepine?
The InChIKey is PBRGYCFQMNZKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O/c1-2-13-29-19-10-5-15(6-11-19)22-20-14-18(25)9-12-21(20)26-23(28-27-22)16-3-7-17(24)8-4-16/h3-12,14H,2,13H2,1H3,(H,26,28).
What are the key properties of 7-fluoro-2-(4-fluorophenyl)-5-(4-propoxyphenyl)-3H-1,3,4-benzotriazepine?
7-fluoro-2-(4-fluorophenyl)-5-(4-propoxyphenyl)-3H-1,3,4-benzotriazepine has a molecular weight of 391.42 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-(4-fluorophenyl)-5-(4-propoxyphenyl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135527519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).