3-[2-[4-[(5S)-3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one

C24H28FN3O2S — CID 3042544

IUPAC3-[2-[4-[(5S)-3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
SMILESCc1ccc2c(c1)C[C@H](N1CCN(CCN3CCOC3=O)CC1)c1cc(F)ccc1S2
InChIInChI=1S/C24H28FN3O2S/c1-17-2-4-22-18(14-17)15-21(20-16-19(25)3-5-23(20)31-22)27-9-6-26(7-10-27)8-11-28-12-13-30-24(28)29/h2-5,14,16,21H,6-13,15H2,1H3/t21-/m0/s1
InChIKeyPUILADRSZIIQMY-NRFANRHFSA-N
MW441.57 g/mol
LogP3.95
Rot. Bonds4

About 3-[2-[4-[(5S)-3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one

3-[2-[4-[(5S)-3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one (PubChem CID 3042544) has the molecular formula C24H28FN3O2S and a molecular weight of 441.57 g/mol. Its IUPAC name is 3-[2-[4-[(5S)-3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[4-[(5S)-3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
PubChem CID3042544
Molecular FormulaC24H28FN3O2S
Molecular Weight441.57 g/mol
Exact Mass441.19
IUPAC Name3-[2-[4-[(5S)-3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
SMILESCc1ccc2c(c1)C[C@H](N1CCN(CCN3CCOC3=O)CC1)c1cc(F)ccc1S2
InChIInChI=1S/C24H28FN3O2S/c1-17-2-4-22-18(14-17)15-21(20-16-19(25)3-5-23(20)31-22)27-9-6-26(7-10-27)8-11-28-12-13-30-24(28)29/h2-5,14,16,21H,6-13,15H2,1H3/t21-/m0/s1
InChIKeyPUILADRSZIIQMY-NRFANRHFSA-N
XLogP3.95
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-[4-[(5S)-3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-(3-Fluoro-10,11-dihydro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-1-piperazineethanol
CID 115193
2-Oxazolidinone, 3-(2-(4-(8-fluoro-2-methyl-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl)-, (+-)-
CID 3042509
Tert-butyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate
CID 155562049
2-[4-(9-Fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl acetate
CID 3432476
1-Piperazinecarboxylic acid, 4-[3-fluoro-10,11-dihydro-8-(1-methylethyl)dibenzo[b,f]thiepin-10-yl]-, ethyl ester
CID 11834794
10-(4-Acetylpiperazino)-3-fluoro-8-isopropyl-10,11-dihydrodibenzo(b,f)thiepin
CID 13076189
2-[4-(3-Fluoro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
CID 4329067
2-[4-(3-Fluoro-8-methyl-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-1-piperazinyl]ethanol
CID 12520152
(-)-(R)-3-{2-[4-(8-fluoro-10,11-dihydro-2-methyl-dibenzo[b,f]thiepin-10-yl)-1-piperazinyl]ethyl}-2-oxazolidinone
CID 3042546
1-Carbethoxy-4-[8-fluoro-10,11-dihydro-2-methyl-dibenzo[b,f]thiepin-10-yl]-piperazine
CID 20328334
3-[2-[4-(6-Fluoro-2-methylthioxanthen-9-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 20555922
3-{2-[4-(3-Chloro-8-fluoro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-1-piperazinyl]-ethyl}-2-oxazolidinone
CID 21416108

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(5S)-3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[4-[(5S)-3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one (CID 3042544) is 3-[2-[4-[(5S)-3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[4-[(5S)-3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[4-[(5S)-3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one is Cc1ccc2c(c1)C[C@H](N1CCN(CCN3CCOC3=O)CC1)c1cc(F)ccc1S2.
What is the InChIKey of 3-[2-[4-[(5S)-3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one?
The InChIKey is PUILADRSZIIQMY-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28FN3O2S/c1-17-2-4-22-18(14-17)15-21(20-16-19(25)3-5-23(20)31-22)27-9-6-26(7-10-27)8-11-28-12-13-30-24(28)29/h2-5,14,16,21H,6-13,15H2,1H3/t21-/m0/s1.
What are the key properties of 3-[2-[4-[(5S)-3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one?
3-[2-[4-[(5S)-3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 441.57 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(5S)-3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 3042544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).