2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride

C23H31Cl2FN2O2S — CID 3065094

IUPAC2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride
SMILESCC(C)c1ccc2c(c1)C(N1CC[N+]([O-])(CCO)CC1)Cc1ccc(F)cc1S2.Cl.Cl
InChIInChI=1S/C23H29FN2O2S.2ClH/c1-16(2)17-4-6-22-20(13-17)21(14-18-3-5-19(24)15-23(18)29-22)25-7-9-26(28,10-8-25)11-12-27;;/h3-6,13,15-16,21,27H,7-12,14H2,1-2H3;2*1H
InChIKeyFTLJRMHHGNSLGM-UHFFFAOYSA-N
MW489.48 g/mol
LogP5.16
Rot. Bonds4

About 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride

2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride (PubChem CID 3065094) has the molecular formula C23H31Cl2FN2O2S and a molecular weight of 489.48 g/mol. Its IUPAC name is 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride
PubChem CID3065094
Molecular FormulaC23H31Cl2FN2O2S
Molecular Weight489.48 g/mol
Exact Mass488.15
IUPAC Name2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride
SMILESCC(C)c1ccc2c(c1)C(N1CC[N+]([O-])(CCO)CC1)Cc1ccc(F)cc1S2.Cl.Cl
InChIInChI=1S/C23H29FN2O2S.2ClH/c1-16(2)17-4-6-22-20(13-17)21(14-18-3-5-19(24)15-23(18)29-22)25-7-9-26(28,10-8-25)11-12-27;;/h3-6,13,15-16,21,27H,7-12,14H2,1-2H3;2*1H
InChIKeyFTLJRMHHGNSLGM-UHFFFAOYSA-N
XLogP5.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.48
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-(3-Fluoro-10,11-dihydro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-1-piperazineethanol
CID 115193
Vufb 10662
CID 6444380
1-(3-Ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 3054168
1-Piperazinepropanol, 4-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-, 1-oxide, hydrochloride, hydrate (1:2:1)
CID 3038761
1-Piperazineethanol, 4-(8-chloro-10,11-dihydro-7-fluorodibenzo(b,f)thiepin-10-yl)-, 1-oxide, hydrochloride, hydrate (2:4:1)
CID 3045479
1-Piperazineethanol, 4-(7,8-difluoro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, 1-oxide, dihydrochloride
CID 3045481
1-Piperazineethanol, 4-(10,11-dihydro-8-(methylsulfinyl)dibenzo(b,f)thiepin-10-yl)-, 1-oxide,hydrochloride, hydrate (2:4:1)
CID 3045687
1-Piperazineethanol, 4-(10,11-dihydro-3-fluoro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-, (R*,S*)-(+-), S-oxide, (Z)-2-butenedioate (1:1) (salt)
CID 6447884
1-Piperazineethanol, 4-(10,11-dihydro-3-fluoro-8-methyldibenzo(b,f)thiepin-10-yl)-, butanedioate (1:1)
CID 24842128
1-Piperazineethanol, 4-(10,11-dihydro-2-fluoro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-, dimethanesulfonate (salt)
CID 24842129
2-[4-(9-Fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl acetate
CID 3432476
1-Ethyl-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 4420006

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride?
The IUPAC name of 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride (CID 3065094) is 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride.
What is the SMILES notation for 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride?
The canonical SMILES for 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride is CC(C)c1ccc2c(c1)C(N1CC[N+]([O-])(CCO)CC1)Cc1ccc(F)cc1S2.Cl.Cl.
What is the InChIKey of 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride?
The InChIKey is FTLJRMHHGNSLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O2S.2ClH/c1-16(2)17-4-6-22-20(13-17)21(14-18-3-5-19(24)15-23(18)29-22)25-7-9-26(28,10-8-25)11-12-27;;/h3-6,13,15-16,21,27H,7-12,14H2,1-2H3;2*1H.
What are the key properties of 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride?
2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride has a molecular weight of 489.48 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride is sourced from PubChem (CID 3065094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).