1-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine

C19H20ClFN2S — CID 21449872

IUPAC1-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine
SMILESCN1CCN(C2Cc3ccc(Cl)cc3Sc3cc(F)ccc32)CC1
InChIInChI=1S/C19H20ClFN2S/c1-22-6-8-23(9-7-22)17-10-13-2-3-14(20)11-18(13)24-19-12-15(21)4-5-16(17)19/h2-5,11-12,17H,6-10H2,1H3
InChIKeyUBCHONHYVYKUCV-UHFFFAOYSA-N
MW362.90 g/mol
LogP4.47
Rot. Bonds1

About 1-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine

1-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine (PubChem CID 21449872) has the molecular formula C19H20ClFN2S and a molecular weight of 362.90 g/mol. Its IUPAC name is 1-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine
PubChem CID21449872
Molecular FormulaC19H20ClFN2S
Molecular Weight362.90 g/mol
Exact Mass362.10
IUPAC Name1-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine
SMILESCN1CCN(C2Cc3ccc(Cl)cc3Sc3cc(F)ccc32)CC1
InChIInChI=1S/C19H20ClFN2S/c1-22-6-8-23(9-7-22)17-10-13-2-3-14(20)11-18(13)24-19-12-15(21)4-5-16(17)19/h2-5,11-12,17H,6-10H2,1H3
InChIKeyUBCHONHYVYKUCV-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

Analyze 1-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine with MolForge

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Related Compounds

1-[(6S)-3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine
CID 1032666
1-(2-chloro-8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine
CID 3067308
1-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 3041996
1-[(5S)-9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
CID 1032672
1-[(5S)-9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
CID 92763826
3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propan-1-ol
CID 3041889
(Z)-but-2-enedioic acid;1-(8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine
CID 12588557
1-(3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 21449884
1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 3060163
1-[4,4-bis(4-fluorophenyl)butyl]-4-(3,9-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 4250456
1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine
CID 4171312
(Z)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 20840695

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine?
The IUPAC name of 1-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine (CID 21449872) is 1-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine.
What is the SMILES notation for 1-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine?
The canonical SMILES for 1-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine is CN1CCN(C2Cc3ccc(Cl)cc3Sc3cc(F)ccc32)CC1.
What is the InChIKey of 1-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine?
The InChIKey is UBCHONHYVYKUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2S/c1-22-6-8-23(9-7-22)17-10-13-2-3-14(20)11-18(13)24-19-12-15(21)4-5-16(17)19/h2-5,11-12,17H,6-10H2,1H3.
What are the key properties of 1-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine?
1-(2-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-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine is sourced from PubChem (CID 21449872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).