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

C24H27F2NO4S — CID 73295347

IUPAC8-[1-(3,5-difluorophenyl)sulfonylcyclopentyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
SMILESCCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4cc(F)cc(F)c4)CCCC3)ccc21
InChIInChI=1S/C24H27F2NO4S/c1-4-27-20-8-7-16(11-21(20)31-15-23(2,3)22(27)28)24(9-5-6-10-24)32(29,30)19-13-17(25)12-18(26)14-19/h7-8,11-14H,4-6,9-10,15H2,1-3H3
InChIKeyUYNIDRJZMFCJQP-UHFFFAOYSA-N
MW463.55 g/mol
LogP4.98
Rot. Bonds4

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

8-[1-(3,5-difluorophenyl)sulfonylcyclopentyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one (PubChem CID 73295347) has the molecular formula C24H27F2NO4S and a molecular weight of 463.55 g/mol. Its IUPAC name is 8-[1-(3,5-difluorophenyl)sulfonylcyclopentyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name8-[1-(3,5-difluorophenyl)sulfonylcyclopentyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
PubChem CID73295347
Molecular FormulaC24H27F2NO4S
Molecular Weight463.55 g/mol
Exact Mass463.16
IUPAC Name8-[1-(3,5-difluorophenyl)sulfonylcyclopentyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
SMILESCCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4cc(F)cc(F)c4)CCCC3)ccc21
InChIInChI=1S/C24H27F2NO4S/c1-4-27-20-8-7-16(11-21(20)31-15-23(2,3)22(27)28)24(9-5-6-10-24)32(29,30)19-13-17(25)12-18(26)14-19/h7-8,11-14H,4-6,9-10,15H2,1-3H3
InChIKeyUYNIDRJZMFCJQP-UHFFFAOYSA-N
XLogP4.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(3,5-difluorophenyl)sulfonylcyclopentyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 8-[1-(3,5-difluorophenyl)sulfonylcyclopentyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one (CID 73295347) is 8-[1-(3,5-difluorophenyl)sulfonylcyclopentyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 8-[1-(3,5-difluorophenyl)sulfonylcyclopentyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 8-[1-(3,5-difluorophenyl)sulfonylcyclopentyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one is CCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4cc(F)cc(F)c4)CCCC3)ccc21.
What is the InChIKey of 8-[1-(3,5-difluorophenyl)sulfonylcyclopentyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The InChIKey is UYNIDRJZMFCJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NO4S/c1-4-27-20-8-7-16(11-21(20)31-15-23(2,3)22(27)28)24(9-5-6-10-24)32(29,30)19-13-17(25)12-18(26)14-19/h7-8,11-14H,4-6,9-10,15H2,1-3H3.
What are the key properties of 8-[1-(3,5-difluorophenyl)sulfonylcyclopentyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
8-[1-(3,5-difluorophenyl)sulfonylcyclopentyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one has a molecular weight of 463.55 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(3,5-difluorophenyl)sulfonylcyclopentyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 73295347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).