(11R)-7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine

C15H12ClFS — CID 130410722

IUPAC(11R)-7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine
SMILESC[C@H]1c2cc(F)ccc2SCc2c(Cl)cccc21
InChIInChI=1S/C15H12ClFS/c1-9-11-3-2-4-14(16)13(11)8-18-15-6-5-10(17)7-12(9)15/h2-7,9H,8H2,1H3/t9-/m1/s1
InChIKeyXCAUATODKBBTHC-SECBINFHSA-N
MW278.78 g/mol
LogP5.24
Rot. Bonds

About (11R)-7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine

(11R)-7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine (PubChem CID 130410722) has the molecular formula C15H12ClFS and a molecular weight of 278.78 g/mol. Its IUPAC name is (11R)-7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine.

Molecular Properties

Compound Name(11R)-7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine
PubChem CID130410722
Molecular FormulaC15H12ClFS
Molecular Weight278.78 g/mol
Exact Mass278.03
IUPAC Name(11R)-7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine
SMILESC[C@H]1c2cc(F)ccc2SCc2c(Cl)cccc21
InChIInChI=1S/C15H12ClFS/c1-9-11-3-2-4-14(16)13(11)8-18-15-6-5-10(17)7-12(9)15/h2-7,9H,8H2,1H3/t9-/m1/s1
InChIKeyXCAUATODKBBTHC-SECBINFHSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.78
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (11R)-7-chloro-2-fluoro-11-methyl-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 (11R)-7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine?
The IUPAC name of (11R)-7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine (CID 130410722) is (11R)-7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine.
What is the SMILES notation for (11R)-7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine?
The canonical SMILES for (11R)-7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine is C[C@H]1c2cc(F)ccc2SCc2c(Cl)cccc21.
What is the InChIKey of (11R)-7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine?
The InChIKey is XCAUATODKBBTHC-SECBINFHSA-N. The full InChI is InChI=1S/C15H12ClFS/c1-9-11-3-2-4-14(16)13(11)8-18-15-6-5-10(17)7-12(9)15/h2-7,9H,8H2,1H3/t9-/m1/s1.
What are the key properties of (11R)-7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine?
(11R)-7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine has a molecular weight of 278.78 g/mol, XLogP of 5.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine is sourced from PubChem (CID 130410722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).