(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C27H25F2N3O4S — CID 46940349

IUPAC(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1c(C(=O)N2CCOc3c(F)cc(-c4ccc5nc(C)[nH]c5c4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C27H25F2N3O4S/c1-4-19-20(6-8-24(25(19)29)37(3,34)35)27(33)32-9-10-36-26-18(14-32)11-17(12-21(26)28)16-5-7-22-23(13-16)31-15(2)30-22/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,30,31)
InChIKeyBNEZDSVJLVAUTG-UHFFFAOYSA-N
MW525.58 g/mol
LogP4.82
Rot. Bonds4

About (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 46940349) has the molecular formula C27H25F2N3O4S and a molecular weight of 525.58 g/mol. Its IUPAC name is (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID46940349
Molecular FormulaC27H25F2N3O4S
Molecular Weight525.58 g/mol
Exact Mass525.15
IUPAC Name(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1c(C(=O)N2CCOc3c(F)cc(-c4ccc5nc(C)[nH]c5c4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C27H25F2N3O4S/c1-4-19-20(6-8-24(25(19)29)37(3,34)35)27(33)32-9-10-36-26-18(14-32)11-17(12-21(26)28)16-5-7-22-23(13-16)31-15(2)30-22/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,30,31)
InChIKeyBNEZDSVJLVAUTG-UHFFFAOYSA-N
XLogP4.82
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 54.82
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)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 46940349) is (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CCc1c(C(=O)N2CCOc3c(F)cc(-c4ccc5nc(C)[nH]c5c4)cc3C2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is BNEZDSVJLVAUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O4S/c1-4-19-20(6-8-24(25(19)29)37(3,34)35)27(33)32-9-10-36-26-18(14-32)11-17(12-21(26)28)16-5-7-22-23(13-16)31-15(2)30-22/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,30,31).
What are the key properties of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 525.58 g/mol, XLogP of 4.82, 4 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)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 46940349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).