(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C28H25F2N3O4S — CID 46940001

IUPAC(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(-c5ncc[nH]5)c(F)c4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C28H25F2N3O4S/c1-3-20-21(7-9-25(26(20)30)38(2,35)36)28(34)33-12-13-37-24-8-5-17(14-19(24)16-33)18-4-6-22(23(29)15-18)27-31-10-11-32-27/h4-11,14-15H,3,12-13,16H2,1-2H3,(H,31,32)
InChIKeyZPIZPOCWDLQQKB-UHFFFAOYSA-N
MW537.59 g/mol
LogP5.02
Rot. Bonds5

About (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 46940001) has the molecular formula C28H25F2N3O4S and a molecular weight of 537.59 g/mol. Its IUPAC name is (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID46940001
Molecular FormulaC28H25F2N3O4S
Molecular Weight537.59 g/mol
Exact Mass537.15
IUPAC Name(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(-c5ncc[nH]5)c(F)c4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C28H25F2N3O4S/c1-3-20-21(7-9-25(26(20)30)38(2,35)36)28(34)33-12-13-37-24-8-5-17(14-19(24)16-33)18-4-6-22(23(29)15-18)27-31-10-11-32-27/h4-11,14-15H,3,12-13,16H2,1-2H3,(H,31,32)
InChIKeyZPIZPOCWDLQQKB-UHFFFAOYSA-N
XLogP5.02
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 46940001) is (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CCc1c(C(=O)N2CCOc3ccc(-c4ccc(-c5ncc[nH]5)c(F)c4)cc3C2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is ZPIZPOCWDLQQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O4S/c1-3-20-21(7-9-25(26(20)30)38(2,35)36)28(34)33-12-13-37-24-8-5-17(14-19(24)16-33)18-4-6-22(23(29)15-18)27-31-10-11-32-27/h4-11,14-15H,3,12-13,16H2,1-2H3,(H,31,32).
What are the key properties of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 537.59 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 46940001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).