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

C30H30FN3O4S — CID 46940617

IUPAC(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(1-ethylimidazol-4-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(-c5cn(CC)cn5)cc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C30H30FN3O4S/c1-4-24-25(11-13-28(29(24)31)39(3,36)37)30(35)34-14-15-38-27-12-10-22(16-23(27)17-34)20-6-8-21(9-7-20)26-18-33(5-2)19-32-26/h6-13,16,18-19H,4-5,14-15,17H2,1-3H3
InChIKeyNTXKXKICGWWAAD-UHFFFAOYSA-N
MW547.65 g/mol
LogP5.38
Rot. Bonds6

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

(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(1-ethylimidazol-4-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 46940617) has the molecular formula C30H30FN3O4S and a molecular weight of 547.65 g/mol. Its IUPAC name is (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(1-ethylimidazol-4-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(1-ethylimidazol-4-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID46940617
Molecular FormulaC30H30FN3O4S
Molecular Weight547.65 g/mol
Exact Mass547.19
IUPAC Name(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(1-ethylimidazol-4-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(-c5cn(CC)cn5)cc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C30H30FN3O4S/c1-4-24-25(11-13-28(29(24)31)39(3,36)37)30(35)34-14-15-38-27-12-10-22(16-23(27)17-34)20-6-8-21(9-7-20)26-18-33(5-2)19-32-26/h6-13,16,18-19H,4-5,14-15,17H2,1-3H3
InChIKeyNTXKXKICGWWAAD-UHFFFAOYSA-N
XLogP5.38
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

XL-388
CID 59604787
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-methylsulfonylphenyl)methanone
CID 59604403
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methyl-4-methylsulfonylphenyl)methanone
CID 59604527
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone
CID 59604618
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone
CID 59604871
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone
CID 59604897
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4-methylsulfonylphenyl)methanone
CID 59604980
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonylphenyl)methanone
CID 59605041
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonyl-2-propylphenyl)methanone
CID 59605098
7-(4-Methylsulfonylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183064
(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
(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[7-[4-(1H-imidazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 46939932

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(1-ethylimidazol-4-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(1-ethylimidazol-4-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 46940617) is (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(1-ethylimidazol-4-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-[4-(1-ethylimidazol-4-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(1-ethylimidazol-4-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CCc1c(C(=O)N2CCOc3ccc(-c4ccc(-c5cn(CC)cn5)cc4)cc3C2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(1-ethylimidazol-4-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is NTXKXKICGWWAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O4S/c1-4-24-25(11-13-28(29(24)31)39(3,36)37)30(35)34-14-15-38-27-12-10-22(16-23(27)17-34)20-6-8-21(9-7-20)26-18-33(5-2)19-32-26/h6-13,16,18-19H,4-5,14-15,17H2,1-3H3.
What are the key properties of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(1-ethylimidazol-4-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(1-ethylimidazol-4-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 547.65 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(1-ethylimidazol-4-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 46940617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).