9-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine

C17H17FS — CID 70369320

IUPAC9-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
SMILESCC(C)C1c2cc(F)ccc2CSc2ccccc21
InChIInChI=1S/C17H17FS/c1-11(2)17-14-5-3-4-6-16(14)19-10-12-7-8-13(18)9-15(12)17/h3-9,11,17H,10H2,1-2H3
InChIKeyIYCQWUMRTRHIIR-UHFFFAOYSA-N
MW272.39 g/mol
LogP5.22
Rot. Bonds1

About 9-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine

9-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine (PubChem CID 70369320) has the molecular formula C17H17FS and a molecular weight of 272.39 g/mol. Its IUPAC name is 9-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine.

Molecular Properties

Compound Name9-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
PubChem CID70369320
Molecular FormulaC17H17FS
Molecular Weight272.39 g/mol
Exact Mass272.10
IUPAC Name9-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
SMILESCC(C)C1c2cc(F)ccc2CSc2ccccc21
InChIInChI=1S/C17H17FS/c1-11(2)17-14-5-3-4-6-16(14)19-10-12-7-8-13(18)9-15(12)17/h3-9,11,17H,10H2,1-2H3
InChIKeyIYCQWUMRTRHIIR-UHFFFAOYSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.39
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 9-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
The IUPAC name of 9-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine (CID 70369320) is 9-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine.
What is the SMILES notation for 9-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
The canonical SMILES for 9-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine is CC(C)C1c2cc(F)ccc2CSc2ccccc21.
What is the InChIKey of 9-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
The InChIKey is IYCQWUMRTRHIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FS/c1-11(2)17-14-5-3-4-6-16(14)19-10-12-7-8-13(18)9-15(12)17/h3-9,11,17H,10H2,1-2H3.
What are the key properties of 9-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
9-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine has a molecular weight of 272.39 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine is sourced from PubChem (CID 70369320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).