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

C25H28F3NO5S — CID 73295009

IUPAC5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethoxy)phenyl]sulfonylcyclopentyl]-2H-1,5-benzoxazepin-4-one
SMILESCCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CCCC3)ccc21
InChIInChI=1S/C25H28F3NO5S/c1-4-29-20-12-7-17(15-21(20)33-16-23(2,3)22(29)30)24(13-5-6-14-24)35(31,32)19-10-8-18(9-11-19)34-25(26,27)28/h7-12,15H,4-6,13-14,16H2,1-3H3
InChIKeyBNORXTMETPGVJK-UHFFFAOYSA-N
MW511.56 g/mol
LogP5.60
Rot. Bonds5

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

5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethoxy)phenyl]sulfonylcyclopentyl]-2H-1,5-benzoxazepin-4-one (PubChem CID 73295009) has the molecular formula C25H28F3NO5S and a molecular weight of 511.56 g/mol. Its IUPAC name is 5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethoxy)phenyl]sulfonylcyclopentyl]-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethoxy)phenyl]sulfonylcyclopentyl]-2H-1,5-benzoxazepin-4-one
PubChem CID73295009
Molecular FormulaC25H28F3NO5S
Molecular Weight511.56 g/mol
Exact Mass511.16
IUPAC Name5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethoxy)phenyl]sulfonylcyclopentyl]-2H-1,5-benzoxazepin-4-one
SMILESCCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CCCC3)ccc21
InChIInChI=1S/C25H28F3NO5S/c1-4-29-20-12-7-17(15-21(20)33-16-23(2,3)22(29)30)24(13-5-6-14-24)35(31,32)19-10-8-18(9-11-19)34-25(26,27)28/h7-12,15H,4-6,13-14,16H2,1-3H3
InChIKeyBNORXTMETPGVJK-UHFFFAOYSA-N
XLogP5.60
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.56
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethoxy)phenyl]sulfonylcyclopentyl]-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethoxy)phenyl]sulfonylcyclopentyl]-2H-1,5-benzoxazepin-4-one (CID 73295009) is 5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethoxy)phenyl]sulfonylcyclopentyl]-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethoxy)phenyl]sulfonylcyclopentyl]-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethoxy)phenyl]sulfonylcyclopentyl]-2H-1,5-benzoxazepin-4-one is CCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CCCC3)ccc21.
What is the InChIKey of 5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethoxy)phenyl]sulfonylcyclopentyl]-2H-1,5-benzoxazepin-4-one?
The InChIKey is BNORXTMETPGVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO5S/c1-4-29-20-12-7-17(15-21(20)33-16-23(2,3)22(29)30)24(13-5-6-14-24)35(31,32)19-10-8-18(9-11-19)34-25(26,27)28/h7-12,15H,4-6,13-14,16H2,1-3H3.
What are the key properties of 5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethoxy)phenyl]sulfonylcyclopentyl]-2H-1,5-benzoxazepin-4-one?
5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethoxy)phenyl]sulfonylcyclopentyl]-2H-1,5-benzoxazepin-4-one has a molecular weight of 511.56 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethoxy)phenyl]sulfonylcyclopentyl]-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 73295009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).