4-[2-(4-fluorophenyl)-7-methyl-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline

C23H21FN4 — CID 135408272

IUPAC4-[2-(4-fluorophenyl)-7-methyl-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
SMILESCc1ccc2c(c1)C(c1ccc(N(C)C)cc1)=NNC(c1ccc(F)cc1)=N2
InChIInChI=1S/C23H21FN4/c1-15-4-13-21-20(14-15)22(16-7-11-19(12-8-16)28(2)3)26-27-23(25-21)17-5-9-18(24)10-6-17/h4-14H,1-3H3,(H,25,27)
InChIKeyHGQXGDDQOUUFMD-UHFFFAOYSA-N
MW372.45 g/mol
LogP4.63
Rot. Bonds3

About 4-[2-(4-fluorophenyl)-7-methyl-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline

4-[2-(4-fluorophenyl)-7-methyl-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline (PubChem CID 135408272) has the molecular formula C23H21FN4 and a molecular weight of 372.45 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-7-methyl-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-7-methyl-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
PubChem CID135408272
Molecular FormulaC23H21FN4
Molecular Weight372.45 g/mol
Exact Mass372.18
IUPAC Name4-[2-(4-fluorophenyl)-7-methyl-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
SMILESCc1ccc2c(c1)C(c1ccc(N(C)C)cc1)=NNC(c1ccc(F)cc1)=N2
InChIInChI=1S/C23H21FN4/c1-15-4-13-21-20(14-15)22(16-7-11-19(12-8-16)28(2)3)26-27-23(25-21)17-5-9-18(24)10-6-17/h4-14H,1-3H3,(H,25,27)
InChIKeyHGQXGDDQOUUFMD-UHFFFAOYSA-N
XLogP4.63
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-7-methyl-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(4-fluorophenyl)-7-methyl-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline (CID 135408272) is 4-[2-(4-fluorophenyl)-7-methyl-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-7-methyl-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(4-fluorophenyl)-7-methyl-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline is Cc1ccc2c(c1)C(c1ccc(N(C)C)cc1)=NNC(c1ccc(F)cc1)=N2.
What is the InChIKey of 4-[2-(4-fluorophenyl)-7-methyl-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The InChIKey is HGQXGDDQOUUFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4/c1-15-4-13-21-20(14-15)22(16-7-11-19(12-8-16)28(2)3)26-27-23(25-21)17-5-9-18(24)10-6-17/h4-14H,1-3H3,(H,25,27).
What are the key properties of 4-[2-(4-fluorophenyl)-7-methyl-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
4-[2-(4-fluorophenyl)-7-methyl-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline has a molecular weight of 372.45 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-7-methyl-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline is sourced from PubChem (CID 135408272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).