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

C23H25ClFN3O3 — CID 22767860

IUPAC3-[2-[4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1CCN1CCN(C2Cc3cc(Cl)ccc3Oc3ccc(F)cc32)CC1
InChIInChI=1S/C23H25ClFN3O3/c24-17-1-3-21-16(13-17)14-20(19-15-18(25)2-4-22(19)31-21)27-8-5-26(6-9-27)7-10-28-11-12-30-23(28)29/h1-4,13,15,20H,5-12,14H2
InChIKeyGCTIFVKERVNKDU-UHFFFAOYSA-N
MW445.92 g/mol
LogP3.94
Rot. Bonds4

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

3-[2-[4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one (PubChem CID 22767860) has the molecular formula C23H25ClFN3O3 and a molecular weight of 445.92 g/mol. Its IUPAC name is 3-[2-[4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
PubChem CID22767860
Molecular FormulaC23H25ClFN3O3
Molecular Weight445.92 g/mol
Exact Mass445.16
IUPAC Name3-[2-[4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1CCN1CCN(C2Cc3cc(Cl)ccc3Oc3ccc(F)cc32)CC1
InChIInChI=1S/C23H25ClFN3O3/c24-17-1-3-21-16(13-17)14-20(19-15-18(25)2-4-22(19)31-21)27-8-5-26(6-9-27)7-10-28-11-12-30-23(28)29/h1-4,13,15,20H,5-12,14H2
InChIKeyGCTIFVKERVNKDU-UHFFFAOYSA-N
XLogP3.94
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one (CID 22767860) is 3-[2-[4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one is O=C1OCCN1CCN1CCN(C2Cc3cc(Cl)ccc3Oc3ccc(F)cc32)CC1.
What is the InChIKey of 3-[2-[4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one?
The InChIKey is GCTIFVKERVNKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O3/c24-17-1-3-21-16(13-17)14-20(19-15-18(25)2-4-22(19)31-21)27-8-5-26(6-9-27)7-10-28-11-12-30-23(28)29/h1-4,13,15,20H,5-12,14H2.
What are the key properties of 3-[2-[4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one?
3-[2-[4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 445.92 g/mol, XLogP of 3.94, 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-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 22767860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).