1-[(6S)-3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine

C19H20ClFN2S — CID 1032666

IUPAC1-[(6S)-3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine
SMILESCN1CCN([C@H]2Cc3cc(Cl)ccc3Sc3cc(F)ccc32)CC1
InChIInChI=1S/C19H20ClFN2S/c1-22-6-8-23(9-7-22)17-11-13-10-14(20)2-5-18(13)24-19-12-15(21)3-4-16(17)19/h2-5,10,12,17H,6-9,11H2,1H3/t17-/m0/s1
InChIKeyGLHFLADPKLAAEW-KRWDZBQOSA-N
MW362.90 g/mol
LogP4.47
Rot. Bonds1

About 1-[(6S)-3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine

1-[(6S)-3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine (PubChem CID 1032666) has the molecular formula C19H20ClFN2S and a molecular weight of 362.90 g/mol. Its IUPAC name is 1-[(6S)-3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(6S)-3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine
PubChem CID1032666
Molecular FormulaC19H20ClFN2S
Molecular Weight362.90 g/mol
Exact Mass362.10
IUPAC Name1-[(6S)-3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine
SMILESCN1CCN([C@H]2Cc3cc(Cl)ccc3Sc3cc(F)ccc32)CC1
InChIInChI=1S/C19H20ClFN2S/c1-22-6-8-23(9-7-22)17-11-13-10-14(20)2-5-18(13)24-19-12-15(21)3-4-16(17)19/h2-5,10,12,17H,6-9,11H2,1H3/t17-/m0/s1
InChIKeyGLHFLADPKLAAEW-KRWDZBQOSA-N
XLogP4.47
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(6S)-3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine 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 1-[(6S)-3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine?
The IUPAC name of 1-[(6S)-3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine (CID 1032666) is 1-[(6S)-3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[(6S)-3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine?
The canonical SMILES for 1-[(6S)-3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine is CN1CCN([C@H]2Cc3cc(Cl)ccc3Sc3cc(F)ccc32)CC1.
What is the InChIKey of 1-[(6S)-3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine?
The InChIKey is GLHFLADPKLAAEW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20ClFN2S/c1-22-6-8-23(9-7-22)17-11-13-10-14(20)2-5-18(13)24-19-12-15(21)3-4-16(17)19/h2-5,10,12,17H,6-9,11H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(6S)-3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine?
1-[(6S)-3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine has a molecular weight of 362.90 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine is sourced from PubChem (CID 1032666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).