1-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)piperidine

C25H25NS — CID 3069614

IUPAC1-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)piperidine
SMILESc1ccc(C2c3ccccc3CSc3cc(N4CCCCC4)ccc32)cc1
InChIInChI=1S/C25H25NS/c1-3-9-19(10-4-1)25-22-12-6-5-11-20(22)18-27-24-17-21(13-14-23(24)25)26-15-7-2-8-16-26/h1,3-6,9-14,17,25H,2,7-8,15-16,18H2
InChIKeyJSVNAZQDAVBXML-UHFFFAOYSA-N
MW371.55 g/mol
LogP6.46
Rot. Bonds2

About 1-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)piperidine

1-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)piperidine (PubChem CID 3069614) has the molecular formula C25H25NS and a molecular weight of 371.55 g/mol. Its IUPAC name is 1-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)piperidine.

Molecular Properties

Compound Name1-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)piperidine
PubChem CID3069614
Molecular FormulaC25H25NS
Molecular Weight371.55 g/mol
Exact Mass371.17
IUPAC Name1-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)piperidine
SMILESc1ccc(C2c3ccccc3CSc3cc(N4CCCCC4)ccc32)cc1
InChIInChI=1S/C25H25NS/c1-3-9-19(10-4-1)25-22-12-6-5-11-20(22)18-27-24-17-21(13-14-23(24)25)26-15-7-2-8-16-26/h1,3-6,9-14,17,25H,2,7-8,15-16,18H2
InChIKeyJSVNAZQDAVBXML-UHFFFAOYSA-N
XLogP6.46
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 ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)piperidine?
The IUPAC name of 1-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)piperidine (CID 3069614) is 1-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)piperidine.
What is the SMILES notation for 1-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)piperidine?
The canonical SMILES for 1-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)piperidine is c1ccc(C2c3ccccc3CSc3cc(N4CCCCC4)ccc32)cc1.
What is the InChIKey of 1-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)piperidine?
The InChIKey is JSVNAZQDAVBXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NS/c1-3-9-19(10-4-1)25-22-12-6-5-11-20(22)18-27-24-17-21(13-14-23(24)25)26-15-7-2-8-16-26/h1,3-6,9-14,17,25H,2,7-8,15-16,18H2.
What are the key properties of 1-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)piperidine?
1-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)piperidine has a molecular weight of 371.55 g/mol, XLogP of 6.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)piperidine is sourced from PubChem (CID 3069614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).