3-[2-[4-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one

C23H25ClFN3O2S — CID 21416148

IUPAC3-[2-[4-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1CCN1CCN(C2Cc3ccc(Cl)cc3Sc3cc(F)ccc32)CC1
InChIInChI=1S/C23H25ClFN3O2S/c24-17-2-1-16-13-20(19-4-3-18(25)15-22(19)31-21(16)14-17)27-8-5-26(6-9-27)7-10-28-11-12-30-23(28)29/h1-4,14-15,20H,5-13H2
InChIKeyJRPBESJWTHSHIQ-UHFFFAOYSA-N
MW461.99 g/mol
LogP4.30
Rot. Bonds4

About 3-[2-[4-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one

3-[2-[4-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one (PubChem CID 21416148) has the molecular formula C23H25ClFN3O2S and a molecular weight of 461.99 g/mol. Its IUPAC name is 3-[2-[4-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[4-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
PubChem CID21416148
Molecular FormulaC23H25ClFN3O2S
Molecular Weight461.99 g/mol
Exact Mass461.13
IUPAC Name3-[2-[4-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1CCN1CCN(C2Cc3ccc(Cl)cc3Sc3cc(F)ccc32)CC1
InChIInChI=1S/C23H25ClFN3O2S/c24-17-2-1-16-13-20(19-4-3-18(25)15-22(19)31-21(16)14-17)27-8-5-26(6-9-27)7-10-28-11-12-30-23(28)29/h1-4,14-15,20H,5-13H2
InChIKeyJRPBESJWTHSHIQ-UHFFFAOYSA-N
XLogP4.30
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-chloro-9-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-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one (CID 21416148) is 3-[2-[4-(2-chloro-9-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-(2-chloro-9-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-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one is O=C1OCCN1CCN1CCN(C2Cc3ccc(Cl)cc3Sc3cc(F)ccc32)CC1.
What is the InChIKey of 3-[2-[4-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one?
The InChIKey is JRPBESJWTHSHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O2S/c24-17-2-1-16-13-20(19-4-3-18(25)15-22(19)31-21(16)14-17)27-8-5-26(6-9-27)7-10-28-11-12-30-23(28)29/h1-4,14-15,20H,5-13H2.
What are the key properties of 3-[2-[4-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one?
3-[2-[4-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 461.99 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 21416148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).