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

C24H23FN4 — CID 135425696

IUPAC4-[7-ethyl-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
SMILESCCc1ccc2c(c1)C(c1ccc(N(C)C)cc1)=NNC(c1ccc(F)cc1)=N2
InChIInChI=1S/C24H23FN4/c1-4-16-5-14-22-21(15-16)23(17-8-12-20(13-9-17)29(2)3)27-28-24(26-22)18-6-10-19(25)11-7-18/h5-15H,4H2,1-3H3,(H,26,28)
InChIKeyRCFSRLCGZRDPIJ-UHFFFAOYSA-N
MW386.47 g/mol
LogP4.89
Rot. Bonds4

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

4-[7-ethyl-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline (PubChem CID 135425696) has the molecular formula C24H23FN4 and a molecular weight of 386.47 g/mol. Its IUPAC name is 4-[7-ethyl-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[7-ethyl-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
PubChem CID135425696
Molecular FormulaC24H23FN4
Molecular Weight386.47 g/mol
Exact Mass386.19
IUPAC Name4-[7-ethyl-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
SMILESCCc1ccc2c(c1)C(c1ccc(N(C)C)cc1)=NNC(c1ccc(F)cc1)=N2
InChIInChI=1S/C24H23FN4/c1-4-16-5-14-22-21(15-16)23(17-8-12-20(13-9-17)29(2)3)27-28-24(26-22)18-6-10-19(25)11-7-18/h5-15H,4H2,1-3H3,(H,26,28)
InChIKeyRCFSRLCGZRDPIJ-UHFFFAOYSA-N
XLogP4.89
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[7-ethyl-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[7-ethyl-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline (CID 135425696) is 4-[7-ethyl-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[7-ethyl-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[7-ethyl-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline is CCc1ccc2c(c1)C(c1ccc(N(C)C)cc1)=NNC(c1ccc(F)cc1)=N2.
What is the InChIKey of 4-[7-ethyl-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The InChIKey is RCFSRLCGZRDPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4/c1-4-16-5-14-22-21(15-16)23(17-8-12-20(13-9-17)29(2)3)27-28-24(26-22)18-6-10-19(25)11-7-18/h5-15H,4H2,1-3H3,(H,26,28).
What are the key properties of 4-[7-ethyl-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
4-[7-ethyl-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline has a molecular weight of 386.47 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-ethyl-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline is sourced from PubChem (CID 135425696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).