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

C20H22BrFN2OS — CID 92968563

IUPAC2-[4-[(5S)-3-bromo-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN([C@H]2Cc3ccc(F)cc3Sc3ccc(Br)cc32)CC1
InChIInChI=1S/C20H22BrFN2OS/c21-15-2-4-19-17(12-15)18(24-7-5-23(6-8-24)9-10-25)11-14-1-3-16(22)13-20(14)26-19/h1-4,12-13,18,25H,5-11H2/t18-/m0/s1
InChIKeyLDEZXABKDITBRB-SFHVURJKSA-N
MW437.38 g/mol
LogP3.95
Rot. Bonds3

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

2-[4-[(5S)-3-bromo-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol (PubChem CID 92968563) has the molecular formula C20H22BrFN2OS and a molecular weight of 437.38 g/mol. Its IUPAC name is 2-[4-[(5S)-3-bromo-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(5S)-3-bromo-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol
PubChem CID92968563
Molecular FormulaC20H22BrFN2OS
Molecular Weight437.38 g/mol
Exact Mass436.06
IUPAC Name2-[4-[(5S)-3-bromo-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN([C@H]2Cc3ccc(F)cc3Sc3ccc(Br)cc32)CC1
InChIInChI=1S/C20H22BrFN2OS/c21-15-2-4-19-17(12-15)18(24-7-5-23(6-8-24)9-10-25)11-14-1-3-16(22)13-20(14)26-19/h1-4,12-13,18,25H,5-11H2/t18-/m0/s1
InChIKeyLDEZXABKDITBRB-SFHVURJKSA-N
XLogP3.95
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5S)-3-bromo-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[(5S)-3-bromo-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol (CID 92968563) is 2-[4-[(5S)-3-bromo-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(5S)-3-bromo-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[(5S)-3-bromo-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol is OCCN1CCN([C@H]2Cc3ccc(F)cc3Sc3ccc(Br)cc32)CC1.
What is the InChIKey of 2-[4-[(5S)-3-bromo-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol?
The InChIKey is LDEZXABKDITBRB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22BrFN2OS/c21-15-2-4-19-17(12-15)18(24-7-5-23(6-8-24)9-10-25)11-14-1-3-16(22)13-20(14)26-19/h1-4,12-13,18,25H,5-11H2/t18-/m0/s1.
What are the key properties of 2-[4-[(5S)-3-bromo-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol?
2-[4-[(5S)-3-bromo-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol has a molecular weight of 437.38 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5S)-3-bromo-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 92968563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).