1-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine

C25H25NS — CID 3069615

IUPAC1-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine
SMILESc1ccc(C2(N3CCCCC3)c3ccccc3CSc3ccccc32)cc1
InChIInChI=1S/C25H25NS/c1-3-12-21(13-4-1)25(26-17-9-2-10-18-26)22-14-6-5-11-20(22)19-27-24-16-8-7-15-23(24)25/h1,3-8,11-16H,2,9-10,17-19H2
InChIKeyYTQFKOJNPHDIOE-UHFFFAOYSA-N
MW371.55 g/mol
LogP6.07
Rot. Bonds2

About 1-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine

1-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine (PubChem CID 3069615) has the molecular formula C25H25NS and a molecular weight of 371.55 g/mol. Its IUPAC name is 1-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine.

Molecular Properties

Compound Name1-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine
PubChem CID3069615
Molecular FormulaC25H25NS
Molecular Weight371.55 g/mol
Exact Mass371.17
IUPAC Name1-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine
SMILESc1ccc(C2(N3CCCCC3)c3ccccc3CSc3ccccc32)cc1
InChIInChI=1S/C25H25NS/c1-3-12-21(13-4-1)25(26-17-9-2-10-18-26)22-14-6-5-11-20(22)19-27-24-16-8-7-15-23(24)25/h1,3-8,11-16H,2,9-10,17-19H2
InChIKeyYTQFKOJNPHDIOE-UHFFFAOYSA-N
XLogP6.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.55
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine?
The IUPAC name of 1-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine (CID 3069615) is 1-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine.
What is the SMILES notation for 1-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine?
The canonical SMILES for 1-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine is c1ccc(C2(N3CCCCC3)c3ccccc3CSc3ccccc32)cc1.
What is the InChIKey of 1-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine?
The InChIKey is YTQFKOJNPHDIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NS/c1-3-12-21(13-4-1)25(26-17-9-2-10-18-26)22-14-6-5-11-20(22)19-27-24-16-8-7-15-23(24)25/h1,3-8,11-16H,2,9-10,17-19H2.
What are the key properties of 1-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine?
1-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine has a molecular weight of 371.55 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine is sourced from PubChem (CID 3069615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).