5-ethyl-8-[1-(3-fluoro-4-methoxyphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one

C25H30FNO5S — CID 73295183

IUPAC5-ethyl-8-[1-(3-fluoro-4-methoxyphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
SMILESCCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4ccc(OC)c(F)c4)CCCC3)ccc21
InChIInChI=1S/C25H30FNO5S/c1-5-27-20-10-8-17(14-22(20)32-16-24(2,3)23(27)28)25(12-6-7-13-25)33(29,30)18-9-11-21(31-4)19(26)15-18/h8-11,14-15H,5-7,12-13,16H2,1-4H3
InChIKeyHIVKTODCBWYXAA-UHFFFAOYSA-N
MW475.58 g/mol
LogP4.85
Rot. Bonds5

About 5-ethyl-8-[1-(3-fluoro-4-methoxyphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one

5-ethyl-8-[1-(3-fluoro-4-methoxyphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one (PubChem CID 73295183) has the molecular formula C25H30FNO5S and a molecular weight of 475.58 g/mol. Its IUPAC name is 5-ethyl-8-[1-(3-fluoro-4-methoxyphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name5-ethyl-8-[1-(3-fluoro-4-methoxyphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
PubChem CID73295183
Molecular FormulaC25H30FNO5S
Molecular Weight475.58 g/mol
Exact Mass475.18
IUPAC Name5-ethyl-8-[1-(3-fluoro-4-methoxyphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
SMILESCCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4ccc(OC)c(F)c4)CCCC3)ccc21
InChIInChI=1S/C25H30FNO5S/c1-5-27-20-10-8-17(14-22(20)32-16-24(2,3)23(27)28)25(12-6-7-13-25)33(29,30)18-9-11-21(31-4)19(26)15-18/h8-11,14-15H,5-7,12-13,16H2,1-4H3
InChIKeyHIVKTODCBWYXAA-UHFFFAOYSA-N
XLogP4.85
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-8-[1-(3-fluoro-4-methoxyphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 5-ethyl-8-[1-(3-fluoro-4-methoxyphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one (CID 73295183) is 5-ethyl-8-[1-(3-fluoro-4-methoxyphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 5-ethyl-8-[1-(3-fluoro-4-methoxyphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 5-ethyl-8-[1-(3-fluoro-4-methoxyphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one is CCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4ccc(OC)c(F)c4)CCCC3)ccc21.
What is the InChIKey of 5-ethyl-8-[1-(3-fluoro-4-methoxyphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The InChIKey is HIVKTODCBWYXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO5S/c1-5-27-20-10-8-17(14-22(20)32-16-24(2,3)23(27)28)25(12-6-7-13-25)33(29,30)18-9-11-21(31-4)19(26)15-18/h8-11,14-15H,5-7,12-13,16H2,1-4H3.
What are the key properties of 5-ethyl-8-[1-(3-fluoro-4-methoxyphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
5-ethyl-8-[1-(3-fluoro-4-methoxyphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one has a molecular weight of 475.58 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-8-[1-(3-fluoro-4-methoxyphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 73295183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).