5-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1-propan-2-ylpiperazin-2-one

C21H23FN2OS — CID 129095979

IUPAC5-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1-propan-2-ylpiperazin-2-one
SMILESCC(C)N1CC(C2c3ccccc3CSc3ccc(F)cc32)NCC1=O
InChIInChI=1S/C21H23FN2OS/c1-13(2)24-11-18(23-10-20(24)25)21-16-6-4-3-5-14(16)12-26-19-8-7-15(22)9-17(19)21/h3-9,13,18,21,23H,10-12H2,1-2H3
InChIKeyXRPNGZOJRVAGJL-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.77
Rot. Bonds2

About 5-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1-propan-2-ylpiperazin-2-one

5-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1-propan-2-ylpiperazin-2-one (PubChem CID 129095979) has the molecular formula C21H23FN2OS and a molecular weight of 370.49 g/mol. Its IUPAC name is 5-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name5-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1-propan-2-ylpiperazin-2-one
PubChem CID129095979
Molecular FormulaC21H23FN2OS
Molecular Weight370.49 g/mol
Exact Mass370.15
IUPAC Name5-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1-propan-2-ylpiperazin-2-one
SMILESCC(C)N1CC(C2c3ccccc3CSc3ccc(F)cc32)NCC1=O
InChIInChI=1S/C21H23FN2OS/c1-13(2)24-11-18(23-10-20(24)25)21-16-6-4-3-5-14(16)12-26-19-8-7-15(22)9-17(19)21/h3-9,13,18,21,23H,10-12H2,1-2H3
InChIKeyXRPNGZOJRVAGJL-UHFFFAOYSA-N
XLogP3.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1-propan-2-ylpiperazin-2-one?
The IUPAC name of 5-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1-propan-2-ylpiperazin-2-one (CID 129095979) is 5-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1-propan-2-ylpiperazin-2-one.
What is the SMILES notation for 5-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1-propan-2-ylpiperazin-2-one?
The canonical SMILES for 5-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1-propan-2-ylpiperazin-2-one is CC(C)N1CC(C2c3ccccc3CSc3ccc(F)cc32)NCC1=O.
What is the InChIKey of 5-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1-propan-2-ylpiperazin-2-one?
The InChIKey is XRPNGZOJRVAGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2OS/c1-13(2)24-11-18(23-10-20(24)25)21-16-6-4-3-5-14(16)12-26-19-8-7-15(22)9-17(19)21/h3-9,13,18,21,23H,10-12H2,1-2H3.
What are the key properties of 5-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1-propan-2-ylpiperazin-2-one?
5-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1-propan-2-ylpiperazin-2-one has a molecular weight of 370.49 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 129095979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).