2-[4-(3-fluoro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid

C25H37FN2O7S3 — CID 24842129

IUPAC2-[4-(3-fluoro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid
SMILESCC(C)c1ccc2c(c1)C(N1CCN(CCO)CC1)Cc1cc(F)ccc1S2.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C23H29FN2OS.2CH4O3S/c1-16(2)17-3-5-23-20(14-17)21(26-9-7-25(8-10-26)11-12-27)15-18-13-19(24)4-6-22(18)28-23;2*1-5(2,3)4/h3-6,13-14,16,21,27H,7-12,15H2,1-2H3;2*1H3,(H,2,3,4)
InChIKeyKQEBQOCFRDLRBW-UHFFFAOYSA-N
MW592.78 g/mol
LogP3.32
Rot. Bonds4

About 2-[4-(3-fluoro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid

2-[4-(3-fluoro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid (PubChem CID 24842129) has the molecular formula C25H37FN2O7S3 and a molecular weight of 592.78 g/mol. Its IUPAC name is 2-[4-(3-fluoro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid.

Molecular Properties

Compound Name2-[4-(3-fluoro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid
PubChem CID24842129
Molecular FormulaC25H37FN2O7S3
Molecular Weight592.78 g/mol
Exact Mass592.17
IUPAC Name2-[4-(3-fluoro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid
SMILESCC(C)c1ccc2c(c1)C(N1CCN(CCO)CC1)Cc1cc(F)ccc1S2.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C23H29FN2OS.2CH4O3S/c1-16(2)17-3-5-23-20(14-17)21(26-9-7-25(8-10-26)11-12-27)15-18-13-19(24)4-6-22(18)28-23;2*1-5(2,3)4/h3-6,13-14,16,21,27H,7-12,15H2,1-2H3;2*1H3,(H,2,3,4)
InChIKeyKQEBQOCFRDLRBW-UHFFFAOYSA-N
XLogP3.32
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.78
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_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
2-{4-[1-(4-Benzenesulfonyl-phenyl)-ethyl]-piperazin-1-yl}-ethanol
CID 44312152
Vufb 10662
CID 6444380
Dibenzo(b,f)thiepin-2-sulfonamide, 10,11-dihydro-7-fluoro-11-(4-(2-hydroxyethyl)-1-piperazinyl)-N,N-dimethyl-, hydrochloride, hydrate (1:2:1)
CID 55318
1-Piperazinepropanol, 4-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-, methanesulfonate (1:1)
CID 147576
Piperazine, 1-(10,11-dihydro-8-ethyldibenzo(b,f)thiepin-10-yl)-4-methyl-, monomethanesulfonate
CID 217886
Piperazine, 1-(8-butyl-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, methanesulfonate, hydrate (2:2:1)
CID 217888
Piperazine, 1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, monomethanesulfonate
CID 3038767
1-Piperazinepropanol, 4-(10,11-dihydro-8-ethyldibenzo(b,f)thiepin-10-yl)-, methanesulfonate, hydrate (1:2:2)
CID 3043055
Piperazine, 1-methyl-4-(8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-, methanesulfonate, hydrate (2:2:1)
CID 3043058
Piperazine, 1-(8-cyclopentyl-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, methanesulfonate, hydrate (2:4:1)
CID 3043064
1-Piperazinepropanol, 4-(8-cyclopentyl-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, methanesulfonate, hydrate (2:4:1)
CID 3043066

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid?
The IUPAC name of 2-[4-(3-fluoro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid (CID 24842129) is 2-[4-(3-fluoro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid.
What is the SMILES notation for 2-[4-(3-fluoro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid?
The canonical SMILES for 2-[4-(3-fluoro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid is CC(C)c1ccc2c(c1)C(N1CCN(CCO)CC1)Cc1cc(F)ccc1S2.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of 2-[4-(3-fluoro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid?
The InChIKey is KQEBQOCFRDLRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2OS.2CH4O3S/c1-16(2)17-3-5-23-20(14-17)21(26-9-7-25(8-10-26)11-12-27)15-18-13-19(24)4-6-22(18)28-23;2*1-5(2,3)4/h3-6,13-14,16,21,27H,7-12,15H2,1-2H3;2*1H3,(H,2,3,4).
What are the key properties of 2-[4-(3-fluoro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid?
2-[4-(3-fluoro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid has a molecular weight of 592.78 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid is sourced from PubChem (CID 24842129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).