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

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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).