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

C28H26FN3O4S — CID 46939928

IUPAC(3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1-methylimidazol-4-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1c(C(=O)N2CCOc3ccc(-c4ccc(-c5cn(C)cn5)cc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C28H26FN3O4S/c1-18-23(9-11-26(27(18)29)37(3,34)35)28(33)32-12-13-36-25-10-8-21(14-22(25)15-32)19-4-6-20(7-5-19)24-16-31(2)17-30-24/h4-11,14,16-17H,12-13,15H2,1-3H3
InChIKeyHCOITOKLPATIPG-UHFFFAOYSA-N
MW519.60 g/mol
LogP4.64
Rot. Bonds4

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

(3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1-methylimidazol-4-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 46939928) has the molecular formula C28H26FN3O4S and a molecular weight of 519.60 g/mol. Its IUPAC name is (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1-methylimidazol-4-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1-methylimidazol-4-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID46939928
Molecular FormulaC28H26FN3O4S
Molecular Weight519.60 g/mol
Exact Mass519.16
IUPAC Name(3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1-methylimidazol-4-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1c(C(=O)N2CCOc3ccc(-c4ccc(-c5cn(C)cn5)cc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C28H26FN3O4S/c1-18-23(9-11-26(27(18)29)37(3,34)35)28(33)32-12-13-36-25-10-8-21(14-22(25)15-32)19-4-6-20(7-5-19)24-16-31(2)17-30-24/h4-11,14,16-17H,12-13,15H2,1-3H3
InChIKeyHCOITOKLPATIPG-UHFFFAOYSA-N
XLogP4.64
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1-methylimidazol-4-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1-methylimidazol-4-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 46939928) is (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1-methylimidazol-4-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1-methylimidazol-4-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1-methylimidazol-4-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cc1c(C(=O)N2CCOc3ccc(-c4ccc(-c5cn(C)cn5)cc4)cc3C2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1-methylimidazol-4-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is HCOITOKLPATIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O4S/c1-18-23(9-11-26(27(18)29)37(3,34)35)28(33)32-12-13-36-25-10-8-21(14-22(25)15-32)19-4-6-20(7-5-19)24-16-31(2)17-30-24/h4-11,14,16-17H,12-13,15H2,1-3H3.
What are the key properties of (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1-methylimidazol-4-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1-methylimidazol-4-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 519.60 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1-methylimidazol-4-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 46939928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).