4-[4-(7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine

C22H19FN4OS — CID 135502475

IUPAC4-[4-(7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine
SMILESFc1ccc2c(c1)C(c1ccc(N3CCOCC3)cc1)=NNC(c1cccs1)=N2
InChIInChI=1S/C22H19FN4OS/c23-16-5-8-19-18(14-16)21(25-26-22(24-19)20-2-1-13-29-20)15-3-6-17(7-4-15)27-9-11-28-12-10-27/h1-8,13-14H,9-12H2,(H,24,26)
InChIKeySNASFTIQWCBUSD-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.16
Rot. Bonds3

About 4-[4-(7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine

4-[4-(7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine (PubChem CID 135502475) has the molecular formula C22H19FN4OS and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-[4-(7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine.

Molecular Properties

Compound Name4-[4-(7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine
PubChem CID135502475
Molecular FormulaC22H19FN4OS
Molecular Weight406.49 g/mol
Exact Mass406.13
IUPAC Name4-[4-(7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine
SMILESFc1ccc2c(c1)C(c1ccc(N3CCOCC3)cc1)=NNC(c1cccs1)=N2
InChIInChI=1S/C22H19FN4OS/c23-16-5-8-19-18(14-16)21(25-26-22(24-19)20-2-1-13-29-20)15-3-6-17(7-4-15)27-9-11-28-12-10-27/h1-8,13-14H,9-12H2,(H,24,26)
InChIKeySNASFTIQWCBUSD-UHFFFAOYSA-N
XLogP4.16
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-(7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-ethyl-5-(4-fluorophenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135430020
2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135495000
7-ethoxy-5-(4-ethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135416506
5-pyridin-4-yl-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine
CID 135509280
7-chloro-5-(4-ethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135425895
2-(4-chlorophenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine
CID 135403299
N,N-dimethyl-4-(2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)aniline
CID 135399357
4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine
CID 23606790
7-methyl-2-phenyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135408152
13-(4-fluorophenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 102356016
5-pyridin-3-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135425812
2-(4-bromophenyl)-7-ethyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135521169

Frequently Asked Questions

What is the IUPAC name of 4-[4-(7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine?
The IUPAC name of 4-[4-(7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine (CID 135502475) is 4-[4-(7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine.
What is the SMILES notation for 4-[4-(7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine?
The canonical SMILES for 4-[4-(7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine is Fc1ccc2c(c1)C(c1ccc(N3CCOCC3)cc1)=NNC(c1cccs1)=N2.
What is the InChIKey of 4-[4-(7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine?
The InChIKey is SNASFTIQWCBUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4OS/c23-16-5-8-19-18(14-16)21(25-26-22(24-19)20-2-1-13-29-20)15-3-6-17(7-4-15)27-9-11-28-12-10-27/h1-8,13-14H,9-12H2,(H,24,26).
What are the key properties of 4-[4-(7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine?
4-[4-(7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine has a molecular weight of 406.49 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine is sourced from PubChem (CID 135502475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).