8-[1-(3-chloro-5-fluorophenyl)sulfonylcyclopenta-2,4-dien-1-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one

C24H23ClFNO4S — CID 90040451

IUPAC8-[1-(3-chloro-5-fluorophenyl)sulfonylcyclopenta-2,4-dien-1-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
SMILESCCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4cc(F)cc(Cl)c4)C=CC=C3)ccc21
InChIInChI=1S/C24H23ClFNO4S/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/h5-14H,4,15H2,1-3H3
InChIKeyMDTZSCLVJFUELH-UHFFFAOYSA-N
MW475.97 g/mol
LogP5.05
Rot. Bonds4

About 8-[1-(3-chloro-5-fluorophenyl)sulfonylcyclopenta-2,4-dien-1-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one

8-[1-(3-chloro-5-fluorophenyl)sulfonylcyclopenta-2,4-dien-1-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one (PubChem CID 90040451) has the molecular formula C24H23ClFNO4S and a molecular weight of 475.97 g/mol. Its IUPAC name is 8-[1-(3-chloro-5-fluorophenyl)sulfonylcyclopenta-2,4-dien-1-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name8-[1-(3-chloro-5-fluorophenyl)sulfonylcyclopenta-2,4-dien-1-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
PubChem CID90040451
Molecular FormulaC24H23ClFNO4S
Molecular Weight475.97 g/mol
Exact Mass475.10
IUPAC Name8-[1-(3-chloro-5-fluorophenyl)sulfonylcyclopenta-2,4-dien-1-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
SMILESCCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4cc(F)cc(Cl)c4)C=CC=C3)ccc21
InChIInChI=1S/C24H23ClFNO4S/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/h5-14H,4,15H2,1-3H3
InChIKeyMDTZSCLVJFUELH-UHFFFAOYSA-N
XLogP5.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.97
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(3-chloro-5-fluorophenyl)sulfonylcyclopenta-2,4-dien-1-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 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) is 8-[1-(3-chloro-5-fluorophenyl)sulfonylcyclopenta-2,4-dien-1-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 8-[1-(3-chloro-5-fluorophenyl)sulfonylcyclopenta-2,4-dien-1-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 8-[1-(3-chloro-5-fluorophenyl)sulfonylcyclopenta-2,4-dien-1-yl]-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(Cl)c4)C=CC=C3)ccc21.
What is the InChIKey of 8-[1-(3-chloro-5-fluorophenyl)sulfonylcyclopenta-2,4-dien-1-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The InChIKey is MDTZSCLVJFUELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFNO4S/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/h5-14H,4,15H2,1-3H3.
What are the key properties of 8-[1-(3-chloro-5-fluorophenyl)sulfonylcyclopenta-2,4-dien-1-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
8-[1-(3-chloro-5-fluorophenyl)sulfonylcyclopenta-2,4-dien-1-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one has a molecular weight of 475.97 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(3-chloro-5-fluorophenyl)sulfonylcyclopenta-2,4-dien-1-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 90040451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).