4-[2-(4-tert-butylphenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline

C26H27FN4 — CID 135425663

IUPAC4-[2-(4-tert-butylphenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2=NNC(c3ccc(C(C)(C)C)cc3)=Nc3ccc(F)cc32)cc1
InChIInChI=1S/C26H27FN4/c1-26(2,3)19-10-6-18(7-11-19)25-28-23-15-12-20(27)16-22(23)24(29-30-25)17-8-13-21(14-9-17)31(4)5/h6-16H,1-5H3,(H,28,30)
InChIKeyIMXWHQBPCQNVDM-UHFFFAOYSA-N
MW414.53 g/mol
LogP5.62
Rot. Bonds3

About 4-[2-(4-tert-butylphenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline

4-[2-(4-tert-butylphenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline (PubChem CID 135425663) has the molecular formula C26H27FN4 and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-[2-(4-tert-butylphenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(4-tert-butylphenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
PubChem CID135425663
Molecular FormulaC26H27FN4
Molecular Weight414.53 g/mol
Exact Mass414.22
IUPAC Name4-[2-(4-tert-butylphenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2=NNC(c3ccc(C(C)(C)C)cc3)=Nc3ccc(F)cc32)cc1
InChIInChI=1S/C26H27FN4/c1-26(2,3)19-10-6-18(7-11-19)25-28-23-15-12-20(27)16-22(23)24(29-30-25)17-8-13-21(14-9-17)31(4)5/h6-16H,1-5H3,(H,28,30)
InChIKeyIMXWHQBPCQNVDM-UHFFFAOYSA-N
XLogP5.62
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butylphenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(4-tert-butylphenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline (CID 135425663) is 4-[2-(4-tert-butylphenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(4-tert-butylphenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(4-tert-butylphenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline is CN(C)c1ccc(C2=NNC(c3ccc(C(C)(C)C)cc3)=Nc3ccc(F)cc32)cc1.
What is the InChIKey of 4-[2-(4-tert-butylphenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The InChIKey is IMXWHQBPCQNVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4/c1-26(2,3)19-10-6-18(7-11-19)25-28-23-15-12-20(27)16-22(23)24(29-30-25)17-8-13-21(14-9-17)31(4)5/h6-16H,1-5H3,(H,28,30).
What are the key properties of 4-[2-(4-tert-butylphenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
4-[2-(4-tert-butylphenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline has a molecular weight of 414.53 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butylphenyl)-7-fluoro-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline is sourced from PubChem (CID 135425663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).