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

C20H23FN2OS — CID 3054177

IUPAC1-(9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCOc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccc(F)cc1S2
InChIInChI=1S/C20H23FN2OS/c1-22-7-9-23(10-8-22)18-11-14-3-4-15(21)12-20(14)25-19-6-5-16(24-2)13-17(18)19/h3-6,12-13,18H,7-11H2,1-2H3
InChIKeyBDHGVPCSJFFQKK-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.83
Rot. Bonds2

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

1-(9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (PubChem CID 3054177) has the molecular formula C20H23FN2OS and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-(9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
PubChem CID3054177
Molecular FormulaC20H23FN2OS
Molecular Weight358.48 g/mol
Exact Mass358.15
IUPAC Name1-(9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCOc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccc(F)cc1S2
InChIInChI=1S/C20H23FN2OS/c1-22-7-9-23(10-8-22)18-11-14-3-4-15(21)12-20(14)25-19-6-5-16(24-2)13-17(18)19/h3-6,12-13,18H,7-11H2,1-2H3
InChIKeyBDHGVPCSJFFQKK-UHFFFAOYSA-N
XLogP3.83
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}

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Related Compounds

Jtv-519 free base
CID 1715
1-Cyclohexyl-4-{1-[4-(4-methoxy-benzenesulfinyl)-phenyl]-ethyl}-piperazine
CID 10180872
7-Fluoro-11-(4-methylpiperazin-1-yl)-10,11-dihydrodibenzo[b,f]thiepin-2-ol
CID 51210
Dibenzo(b,e)thiepin, 2-methoxy-11-(3-(methylamino)-1-azetidinyl)-
CID 52748
4-(10,11-Dihydro-8-methoxydibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol
CID 207296
1-Cyclohexyl-4-{2,2,2-trifluoro-1-[4-(4-methoxy-benzenesulfinyl)-phenyl]-ethyl}-piperazine
CID 10299489
4-[2-(4-benzylpiperidin-1-yl)ethylsulfonyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine
CID 16117949
(4-benzylpiperidin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone
CID 16118095
Piperazine, 1-(10,11-dihydro-8-ethoxy-3-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, (Z)-2-butenedioate (1:1)
CID 6447090
1-(2,8-Dimethoxy-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine
CID 20840743
2-[4-(2-Methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;hydrochloride
CID 44533130
1-(3-Ethoxy-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 3054170

Frequently Asked Questions

What is the IUPAC name of 1-(9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The IUPAC name of 1-(9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (CID 3054177) is 1-(9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
What is the SMILES notation for 1-(9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The canonical SMILES for 1-(9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is COc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccc(F)cc1S2.
What is the InChIKey of 1-(9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The InChIKey is BDHGVPCSJFFQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2OS/c1-22-7-9-23(10-8-22)18-11-14-3-4-15(21)12-20(14)25-19-6-5-16(24-2)13-17(18)19/h3-6,12-13,18H,7-11H2,1-2H3.
What are the key properties of 1-(9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
1-(9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine has a molecular weight of 358.48 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is sourced from PubChem (CID 3054177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).