2-[4-(3-chloro-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;hydrate;hydrochloride

C20H25Cl2FN2O3S — CID 21152131

IUPAC2-[4-(3-chloro-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;hydrate;hydrochloride
SMILESCl.O.[O-][N+]1(CCO)CCN(C2Cc3ccccc3Sc3cc(F)c(Cl)cc32)CC1
InChIInChI=1S/C20H22ClFN2O2S.ClH.H2O/c21-16-12-15-18(23-5-7-24(26,8-6-23)9-10-25)11-14-3-1-2-4-19(14)27-20(15)13-17(16)22;;/h1-4,12-13,18,25H,5-11H2;1H;1H2
InChIKeyAVTWFGAQYSZYNX-UHFFFAOYSA-N
MW463.40 g/mol
LogP3.45
Rot. Bonds3

About 2-[4-(3-chloro-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;hydrate;hydrochloride

2-[4-(3-chloro-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;hydrate;hydrochloride (PubChem CID 21152131) has the molecular formula C20H25Cl2FN2O3S and a molecular weight of 463.40 g/mol. Its IUPAC name is 2-[4-(3-chloro-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;hydrate;hydrochloride.

Molecular Properties

Compound Name2-[4-(3-chloro-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;hydrate;hydrochloride
PubChem CID21152131
Molecular FormulaC20H25Cl2FN2O3S
Molecular Weight463.40 g/mol
Exact Mass462.09
IUPAC Name2-[4-(3-chloro-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;hydrate;hydrochloride
SMILESCl.O.[O-][N+]1(CCO)CCN(C2Cc3ccccc3Sc3cc(F)c(Cl)cc32)CC1
InChIInChI=1S/C20H22ClFN2O2S.ClH.H2O/c21-16-12-15-18(23-5-7-24(26,8-6-23)9-10-25)11-14-3-1-2-4-19(14)27-20(15)13-17(16)22;;/h1-4,12-13,18,25H,5-11H2;1H;1H2
InChIKeyAVTWFGAQYSZYNX-UHFFFAOYSA-N
XLogP3.45
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;hydrate;hydrochloride?
The IUPAC name of 2-[4-(3-chloro-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;hydrate;hydrochloride (CID 21152131) is 2-[4-(3-chloro-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;hydrate;hydrochloride.
What is the SMILES notation for 2-[4-(3-chloro-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;hydrate;hydrochloride?
The canonical SMILES for 2-[4-(3-chloro-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;hydrate;hydrochloride is Cl.O.[O-][N+]1(CCO)CCN(C2Cc3ccccc3Sc3cc(F)c(Cl)cc32)CC1.
What is the InChIKey of 2-[4-(3-chloro-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;hydrate;hydrochloride?
The InChIKey is AVTWFGAQYSZYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O2S.ClH.H2O/c21-16-12-15-18(23-5-7-24(26,8-6-23)9-10-25)11-14-3-1-2-4-19(14)27-20(15)13-17(16)22;;/h1-4,12-13,18,25H,5-11H2;1H;1H2.
What are the key properties of 2-[4-(3-chloro-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;hydrate;hydrochloride?
2-[4-(3-chloro-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;hydrate;hydrochloride has a molecular weight of 463.40 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;hydrate;hydrochloride is sourced from PubChem (CID 21152131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).