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

C25H30FNO4S — CID 73295181

IUPAC5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
SMILESCCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4ccc(F)c(C)c4)CCCC3)ccc21
InChIInChI=1S/C25H30FNO4S/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/h8-11,14-15H,5-7,12-13,16H2,1-4H3
InChIKeyBYRVRKJJLIPFII-UHFFFAOYSA-N
MW459.58 g/mol
LogP5.15
Rot. Bonds4

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

5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one (PubChem CID 73295181) has the molecular formula C25H30FNO4S and a molecular weight of 459.58 g/mol. Its IUPAC name is 5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
PubChem CID73295181
Molecular FormulaC25H30FNO4S
Molecular Weight459.58 g/mol
Exact Mass459.19
IUPAC Name5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
SMILESCCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4ccc(F)c(C)c4)CCCC3)ccc21
InChIInChI=1S/C25H30FNO4S/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/h8-11,14-15H,5-7,12-13,16H2,1-4H3
InChIKeyBYRVRKJJLIPFII-UHFFFAOYSA-N
XLogP5.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.58
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethoxy)phenyl]sulfonylcyclopentyl]-2H-1,5-benzoxazepin-4-one
CID 73295009
8-[1-(3-chloro-4-fluorophenyl)sulfonylcyclopentyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
CID 73295011
5-ethyl-3,3-dimethyl-8-[1-[3-(trifluoromethyl)phenyl]sulfonylcyclopentyl]-2H-1,5-benzoxazepin-4-one
CID 73295182
5-ethyl-8-[1-(3-fluoro-4-methoxyphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
CID 73295183
8-[1-(3,5-difluorophenyl)sulfonylcyclopentyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
CID 73295347
8-[1-(4-chlorophenyl)sulfonyl-3,3-difluorocyclobutyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
CID 73295683
5-ethyl-3,3-dimethyl-8-[1-[3-(trifluoromethyl)phenyl]sulfonylcyclopenta-2,4-dien-1-yl]-2H-1,5-benzoxazepin-4-one
CID 90039799
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
5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-2H-1,5-benzoxazepin-4-one
CID 90040146
5-ethyl-3,3-dimethyl-8-[5-[4-(trifluoromethyl)phenyl]sulfonylspiro[2.3]hexan-5-yl]-2H-1,5-benzoxazepin-4-one
CID 90040443
8-[1-(3-chloro-5-fluorophenyl)sulfonylcyclopentyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
CID 90040448
8-[1-(3-chloro-5-fluorophenyl)sulfonylcyclopenta-2,4-dien-1-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
CID 90040451

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one (CID 73295181) is 5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopentyl]-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)CCCC3)ccc21.
What is the InChIKey of 5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The InChIKey is BYRVRKJJLIPFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO4S/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/h8-11,14-15H,5-7,12-13,16H2,1-4H3.
What are the key properties of 5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
5-ethyl-8-[1-(4-fluoro-3-methylphenyl)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one has a molecular weight of 459.58 g/mol, XLogP of 5.15, 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)sulfonylcyclopentyl]-3,3-dimethyl-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 73295181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).