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

C19H20ClFN2S — CID 3041990

IUPAC1-(9-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCN1CCN(C2Cc3ccc(Cl)cc3Sc3ccc(F)cc32)CC1
InChIInChI=1S/C19H20ClFN2S/c1-22-6-8-23(9-7-22)17-10-13-2-3-14(20)11-19(13)24-18-5-4-15(21)12-16(17)18/h2-5,11-12,17H,6-10H2,1H3
InChIKeyGPRZDPJGSSBXME-UHFFFAOYSA-N
MW362.90 g/mol
LogP4.47
Rot. Bonds1

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

1-(9-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (PubChem CID 3041990) has the molecular formula C19H20ClFN2S and a molecular weight of 362.90 g/mol. Its IUPAC name is 1-(9-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(9-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
PubChem CID3041990
Molecular FormulaC19H20ClFN2S
Molecular Weight362.90 g/mol
Exact Mass362.10
IUPAC Name1-(9-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCN1CCN(C2Cc3ccc(Cl)cc3Sc3ccc(F)cc32)CC1
InChIInChI=1S/C19H20ClFN2S/c1-22-6-8-23(9-7-22)17-10-13-2-3-14(20)11-19(13)24-18-5-4-15(21)12-16(17)18/h2-5,11-12,17H,6-10H2,1H3
InChIKeyGPRZDPJGSSBXME-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-(9-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The IUPAC name of 1-(9-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (CID 3041990) is 1-(9-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
What is the SMILES notation for 1-(9-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The canonical SMILES for 1-(9-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is CN1CCN(C2Cc3ccc(Cl)cc3Sc3ccc(F)cc32)CC1.
What is the InChIKey of 1-(9-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The InChIKey is GPRZDPJGSSBXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2S/c1-22-6-8-23(9-7-22)17-10-13-2-3-14(20)11-19(13)24-18-5-4-15(21)12-16(17)18/h2-5,11-12,17H,6-10H2,1H3.
What are the key properties of 1-(9-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
1-(9-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-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-(9-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is sourced from PubChem (CID 3041990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).