5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopenta-2,4-dien-1-yl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one

C25H26FNO4S — CID 90040105

IUPAC5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopenta-2,4-dien-1-yl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
SMILESCCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4ccc(F)c(C)c4)C=CC=C3)ccc21
InChIInChI=1S/C25H26FNO4S/c1-5-27-21-11-8-18(15-22(21)31-16-24(3,4)23(27)28)25(12-6-7-13-25)32(29,30)19-9-10-20(26)17(2)14-19/h6-15H,5,16H2,1-4H3
InChIKeyZVWCGRSAWDORAT-UHFFFAOYSA-N
MW455.55 g/mol
LogP4.70
Rot. Bonds4

About 5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopenta-2,4-dien-1-yl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one

5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopenta-2,4-dien-1-yl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one (PubChem CID 90040105) has the molecular formula C25H26FNO4S and a molecular weight of 455.55 g/mol. Its IUPAC name is 5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopenta-2,4-dien-1-yl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopenta-2,4-dien-1-yl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
PubChem CID90040105
Molecular FormulaC25H26FNO4S
Molecular Weight455.55 g/mol
Exact Mass455.16
IUPAC Name5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopenta-2,4-dien-1-yl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
SMILESCCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4ccc(F)c(C)c4)C=CC=C3)ccc21
InChIInChI=1S/C25H26FNO4S/c1-5-27-21-11-8-18(15-22(21)31-16-24(3,4)23(27)28)25(12-6-7-13-25)32(29,30)19-9-10-20(26)17(2)14-19/h6-15H,5,16H2,1-4H3
InChIKeyZVWCGRSAWDORAT-UHFFFAOYSA-N
XLogP4.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopenta-2,4-dien-1-yl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopenta-2,4-dien-1-yl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one (CID 90040105) is 5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopenta-2,4-dien-1-yl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopenta-2,4-dien-1-yl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopenta-2,4-dien-1-yl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one is CCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4ccc(F)c(C)c4)C=CC=C3)ccc21.
What is the InChIKey of 5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopenta-2,4-dien-1-yl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The InChIKey is ZVWCGRSAWDORAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4S/c1-5-27-21-11-8-18(15-22(21)31-16-24(3,4)23(27)28)25(12-6-7-13-25)32(29,30)19-9-10-20(26)17(2)14-19/h6-15H,5,16H2,1-4H3.
What are the key properties of 5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopenta-2,4-dien-1-yl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopenta-2,4-dien-1-yl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one has a molecular weight of 455.55 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopenta-2,4-dien-1-yl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 90040105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).