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

C23H29FN2OS — CID 969497

IUPAC2-[4-[(5R)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol
SMILESCC(C)c1ccc2c(c1)[C@H](N1CCN(CCO)CC1)Cc1ccc(F)cc1S2
InChIInChI=1S/C23H29FN2OS/c1-16(2)17-4-6-22-20(13-17)21(26-9-7-25(8-10-26)11-12-27)14-18-3-5-19(24)15-23(18)28-22/h3-6,13,15-16,21,27H,7-12,14H2,1-2H3/t21-/m1/s1
InChIKeyXDBMBHVYXPBOPL-OAQYLSRUSA-N
MW400.56 g/mol
LogP4.31
Rot. Bonds4

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

2-[4-[(5R)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol (PubChem CID 969497) has the molecular formula C23H29FN2OS and a molecular weight of 400.56 g/mol. Its IUPAC name is 2-[4-[(5R)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(5R)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol
PubChem CID969497
Molecular FormulaC23H29FN2OS
Molecular Weight400.56 g/mol
Exact Mass400.20
IUPAC Name2-[4-[(5R)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol
SMILESCC(C)c1ccc2c(c1)[C@H](N1CCN(CCO)CC1)Cc1ccc(F)cc1S2
InChIInChI=1S/C23H29FN2OS/c1-16(2)17-4-6-22-20(13-17)21(26-9-7-25(8-10-26)11-12-27)14-18-3-5-19(24)15-23(18)28-22/h3-6,13,15-16,21,27H,7-12,14H2,1-2H3/t21-/m1/s1
InChIKeyXDBMBHVYXPBOPL-OAQYLSRUSA-N
XLogP4.31
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5R)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[(5R)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol (CID 969497) is 2-[4-[(5R)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(5R)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[(5R)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol is CC(C)c1ccc2c(c1)[C@H](N1CCN(CCO)CC1)Cc1ccc(F)cc1S2.
What is the InChIKey of 2-[4-[(5R)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol?
The InChIKey is XDBMBHVYXPBOPL-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H29FN2OS/c1-16(2)17-4-6-22-20(13-17)21(26-9-7-25(8-10-26)11-12-27)14-18-3-5-19(24)15-23(18)28-22/h3-6,13,15-16,21,27H,7-12,14H2,1-2H3/t21-/m1/s1.
What are the key properties of 2-[4-[(5R)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol?
2-[4-[(5R)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol has a molecular weight of 400.56 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5R)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 969497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).