2-[4-[(5S)-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol

C20H22FN3O3S — CID 92857496

IUPAC2-[4-[(5S)-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1ccc2c(c1)[C@@H](N1CCN(CCO)CC1)Cc1ccc(F)cc1S2
InChIInChI=1S/C20H22FN3O3S/c21-15-2-1-14-11-18(23-7-5-22(6-8-23)9-10-25)17-13-16(24(26)27)3-4-19(17)28-20(14)12-15/h1-4,12-13,18,25H,5-11H2/t18-/m0/s1
InChIKeySYZQQZSBHCAWAX-SFHVURJKSA-N
MW403.48 g/mol
LogP3.09
Rot. Bonds4

About 2-[4-[(5S)-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol

2-[4-[(5S)-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol (PubChem CID 92857496) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[4-[(5S)-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(5S)-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol
PubChem CID92857496
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC Name2-[4-[(5S)-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1ccc2c(c1)[C@@H](N1CCN(CCO)CC1)Cc1ccc(F)cc1S2
InChIInChI=1S/C20H22FN3O3S/c21-15-2-1-14-11-18(23-7-5-22(6-8-23)9-10-25)17-13-16(24(26)27)3-4-19(17)28-20(14)12-15/h1-4,12-13,18,25H,5-11H2/t18-/m0/s1
InChIKeySYZQQZSBHCAWAX-SFHVURJKSA-N
XLogP3.09
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[(5S)-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[(5S)-3-bromo-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol
CID 92968563
3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-9-ol;hydrate;dihydrochloride
CID 71405109
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
CID 3038743
(E)-but-2-enedioic acid;2-[4-(3-fluoro-8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
CID 6446342
1-[(5S)-9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
CID 1032672
1-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 3041996
2-[4-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;hydrochloride
CID 44533130
methanesulfonic acid;1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3049434
1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine
CID 4171312
1-[4,4-bis(4-fluorophenyl)butyl]-4-(3,9-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 4250456
2-[4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
CID 3055927
(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 2-[4-[(5S)-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[(5S)-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol (CID 92857496) is 2-[4-[(5S)-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(5S)-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[(5S)-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol is O=[N+]([O-])c1ccc2c(c1)[C@@H](N1CCN(CCO)CC1)Cc1ccc(F)cc1S2.
What is the InChIKey of 2-[4-[(5S)-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol?
The InChIKey is SYZQQZSBHCAWAX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c21-15-2-1-14-11-18(23-7-5-22(6-8-23)9-10-25)17-13-16(24(26)27)3-4-19(17)28-20(14)12-15/h1-4,12-13,18,25H,5-11H2/t18-/m0/s1.
What are the key properties of 2-[4-[(5S)-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol?
2-[4-[(5S)-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol has a molecular weight of 403.48 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5S)-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 92857496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).