5-ethyl-3,3-dimethyl-8-[5-[4-(trifluoromethyl)phenyl]sulfonylspiro[2.3]hexan-5-yl]-2H-1,5-benzoxazepin-4-one

C26H28F3NO4S — CID 90040443

IUPAC5-ethyl-3,3-dimethyl-8-[5-[4-(trifluoromethyl)phenyl]sulfonylspiro[2.3]hexan-5-yl]-2H-1,5-benzoxazepin-4-one
SMILESCCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC4(CC4)C3)ccc21
InChIInChI=1S/C26H28F3NO4S/c1-4-30-20-10-7-18(13-21(20)34-16-23(2,3)22(30)31)25(14-24(15-25)11-12-24)35(32,33)19-8-5-17(6-9-19)26(27,28)29/h5-10,13H,4,11-12,14-16H2,1-3H3
InChIKeyUCRRBLYHEVYYJK-UHFFFAOYSA-N
MW507.57 g/mol
LogP5.72
Rot. Bonds4

About 5-ethyl-3,3-dimethyl-8-[5-[4-(trifluoromethyl)phenyl]sulfonylspiro[2.3]hexan-5-yl]-2H-1,5-benzoxazepin-4-one

5-ethyl-3,3-dimethyl-8-[5-[4-(trifluoromethyl)phenyl]sulfonylspiro[2.3]hexan-5-yl]-2H-1,5-benzoxazepin-4-one (PubChem CID 90040443) has the molecular formula C26H28F3NO4S and a molecular weight of 507.57 g/mol. Its IUPAC name is 5-ethyl-3,3-dimethyl-8-[5-[4-(trifluoromethyl)phenyl]sulfonylspiro[2.3]hexan-5-yl]-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name5-ethyl-3,3-dimethyl-8-[5-[4-(trifluoromethyl)phenyl]sulfonylspiro[2.3]hexan-5-yl]-2H-1,5-benzoxazepin-4-one
PubChem CID90040443
Molecular FormulaC26H28F3NO4S
Molecular Weight507.57 g/mol
Exact Mass507.17
IUPAC Name5-ethyl-3,3-dimethyl-8-[5-[4-(trifluoromethyl)phenyl]sulfonylspiro[2.3]hexan-5-yl]-2H-1,5-benzoxazepin-4-one
SMILESCCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC4(CC4)C3)ccc21
InChIInChI=1S/C26H28F3NO4S/c1-4-30-20-10-7-18(13-21(20)34-16-23(2,3)22(30)31)25(14-24(15-25)11-12-24)35(32,33)19-8-5-17(6-9-19)26(27,28)29/h5-10,13H,4,11-12,14-16H2,1-3H3
InChIKeyUCRRBLYHEVYYJK-UHFFFAOYSA-N
XLogP5.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3,3-dimethyl-8-[5-[4-(trifluoromethyl)phenyl]sulfonylspiro[2.3]hexan-5-yl]-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 5-ethyl-3,3-dimethyl-8-[5-[4-(trifluoromethyl)phenyl]sulfonylspiro[2.3]hexan-5-yl]-2H-1,5-benzoxazepin-4-one (CID 90040443) is 5-ethyl-3,3-dimethyl-8-[5-[4-(trifluoromethyl)phenyl]sulfonylspiro[2.3]hexan-5-yl]-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 5-ethyl-3,3-dimethyl-8-[5-[4-(trifluoromethyl)phenyl]sulfonylspiro[2.3]hexan-5-yl]-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 5-ethyl-3,3-dimethyl-8-[5-[4-(trifluoromethyl)phenyl]sulfonylspiro[2.3]hexan-5-yl]-2H-1,5-benzoxazepin-4-one is CCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC4(CC4)C3)ccc21.
What is the InChIKey of 5-ethyl-3,3-dimethyl-8-[5-[4-(trifluoromethyl)phenyl]sulfonylspiro[2.3]hexan-5-yl]-2H-1,5-benzoxazepin-4-one?
The InChIKey is UCRRBLYHEVYYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO4S/c1-4-30-20-10-7-18(13-21(20)34-16-23(2,3)22(30)31)25(14-24(15-25)11-12-24)35(32,33)19-8-5-17(6-9-19)26(27,28)29/h5-10,13H,4,11-12,14-16H2,1-3H3.
What are the key properties of 5-ethyl-3,3-dimethyl-8-[5-[4-(trifluoromethyl)phenyl]sulfonylspiro[2.3]hexan-5-yl]-2H-1,5-benzoxazepin-4-one?
5-ethyl-3,3-dimethyl-8-[5-[4-(trifluoromethyl)phenyl]sulfonylspiro[2.3]hexan-5-yl]-2H-1,5-benzoxazepin-4-one has a molecular weight of 507.57 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3,3-dimethyl-8-[5-[4-(trifluoromethyl)phenyl]sulfonylspiro[2.3]hexan-5-yl]-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 90040443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).