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

C17H16ClFS — CID 70369467

IUPAC7-chloro-2-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
SMILESCC(C)C1c2cc(F)ccc2SCc2c(Cl)cccc21
InChIInChI=1S/C17H16ClFS/c1-10(2)17-12-4-3-5-15(18)14(12)9-20-16-7-6-11(19)8-13(16)17/h3-8,10,17H,9H2,1-2H3
InChIKeyDVYBITROULJSQR-UHFFFAOYSA-N
MW306.83 g/mol
LogP5.87
Rot. Bonds1

About 7-chloro-2-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine

7-chloro-2-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine (PubChem CID 70369467) has the molecular formula C17H16ClFS and a molecular weight of 306.83 g/mol. Its IUPAC name is 7-chloro-2-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine.

Molecular Properties

Compound Name7-chloro-2-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
PubChem CID70369467
Molecular FormulaC17H16ClFS
Molecular Weight306.83 g/mol
Exact Mass306.06
IUPAC Name7-chloro-2-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
SMILESCC(C)C1c2cc(F)ccc2SCc2c(Cl)cccc21
InChIInChI=1S/C17H16ClFS/c1-10(2)17-12-4-3-5-15(18)14(12)9-20-16-7-6-11(19)8-13(16)17/h3-8,10,17H,9H2,1-2H3
InChIKeyDVYBITROULJSQR-UHFFFAOYSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.83
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 7-chloro-2-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

Related Compounds

2-Fluoro-9-chloro-10,11-dihydrodibenzo[b,f]thiepin
CID 12687119
2-[1-[(4-Chlorophenyl)thio]pentyl]-1,4-difluorobenzene
CID 59750905
8-Fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
CID 70369220
2-Fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
CID 70369263
2,9-Difluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
CID 70369317
9-Fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
CID 70369320
3-Fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
CID 70369345
7-Fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
CID 70369529
10-Fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
CID 70369531
4-Fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
CID 70369547
7-Chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine
CID 70820513
7-Chloro-5-(2,5-difluorophenyl)-2,3,4,5-tetrahydro-1lambda6-benzothiepine 1,1-dioxide
CID 71088455

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
The IUPAC name of 7-chloro-2-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine (CID 70369467) is 7-chloro-2-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine.
What is the SMILES notation for 7-chloro-2-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
The canonical SMILES for 7-chloro-2-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine is CC(C)C1c2cc(F)ccc2SCc2c(Cl)cccc21.
What is the InChIKey of 7-chloro-2-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
The InChIKey is DVYBITROULJSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFS/c1-10(2)17-12-4-3-5-15(18)14(12)9-20-16-7-6-11(19)8-13(16)17/h3-8,10,17H,9H2,1-2H3.
What are the key properties of 7-chloro-2-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
7-chloro-2-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine has a molecular weight of 306.83 g/mol, XLogP of 5.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine is sourced from PubChem (CID 70369467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).