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

C23H26FN3O2S — CID 21481154

IUPAC3-[2-[4-(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1CCN1CCN(C2Cc3cc(F)ccc3Sc3ccccc32)CC1
InChIInChI=1S/C23H26FN3O2S/c24-18-5-6-21-17(15-18)16-20(19-3-1-2-4-22(19)30-21)26-10-7-25(8-11-26)9-12-27-13-14-29-23(27)28/h1-6,15,20H,7-14,16H2
InChIKeyPWBYKLAEFOHZOM-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.64
Rot. Bonds4

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

3-[2-[4-(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one (PubChem CID 21481154) has the molecular formula C23H26FN3O2S and a molecular weight of 427.55 g/mol. Its IUPAC name is 3-[2-[4-(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[4-(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
PubChem CID21481154
Molecular FormulaC23H26FN3O2S
Molecular Weight427.55 g/mol
Exact Mass427.17
IUPAC Name3-[2-[4-(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1CCN1CCN(C2Cc3cc(F)ccc3Sc3ccccc32)CC1
InChIInChI=1S/C23H26FN3O2S/c24-18-5-6-21-17(15-18)16-20(19-3-1-2-4-22(19)30-21)26-10-7-25(8-11-26)9-12-27-13-14-29-23(27)28/h1-6,15,20H,7-14,16H2
InChIKeyPWBYKLAEFOHZOM-UHFFFAOYSA-N
XLogP3.64
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

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
2-[4-(1-Fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
CID 3055917
4-(10,11-Dihydrodibenzo[b,f]thiepin-10-yl)-1-piperazinecarbaldehyde
CID 199778
(+)-(S)-3-{2-[4-(8-fluoro-10,11-dihydro-2-methyl-dibenzo[b,f]thiepin-10-yl)-1-piperazinyl]-ethyl}-2-oxazolidinone
CID 3042544
(-)-(R)-3-{2-[4-(8-fluoro-10,11-dihydro-2-methyl-dibenzo[b,f]thiepin-10-yl)-1-piperazinyl]ethyl}-2-oxazolidinone
CID 3042546
Ethyl 4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine-1-carboxylate
CID 12232378
7,8-Difluoro-10-[4-(2-hydroxyethyl)piperazino]-10,11-dihydrodibenzo(b,f)thiepine
CID 12271968
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[4-(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one (CID 21481154) is 3-[2-[4-(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[4-(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[4-(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one is O=C1OCCN1CCN1CCN(C2Cc3cc(F)ccc3Sc3ccccc32)CC1.
What is the InChIKey of 3-[2-[4-(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one?
The InChIKey is PWBYKLAEFOHZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2S/c24-18-5-6-21-17(15-18)16-20(19-3-1-2-4-22(19)30-21)26-10-7-25(8-11-26)9-12-27-13-14-29-23(27)28/h1-6,15,20H,7-14,16H2.
What are the key properties of 3-[2-[4-(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one?
3-[2-[4-(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 427.55 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 21481154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).