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

C28H29FN4O4S — CID 46939934

IUPAC(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc5nc(CNC)[nH]c5c4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C28H29FN4O4S/c1-4-20-21(7-10-25(27(20)29)38(3,35)36)28(34)33-11-12-37-24-9-6-17(13-19(24)16-33)18-5-8-22-23(14-18)32-26(31-22)15-30-2/h5-10,13-14,30H,4,11-12,15-16H2,1-3H3,(H,31,32)
InChIKeyWJWAKMYNYKNDOH-UHFFFAOYSA-N
MW536.63 g/mol
LogP4.09
Rot. Bonds6

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

(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 46939934) has the molecular formula C28H29FN4O4S and a molecular weight of 536.63 g/mol. Its IUPAC name is (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID46939934
Molecular FormulaC28H29FN4O4S
Molecular Weight536.63 g/mol
Exact Mass536.19
IUPAC Name(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc5nc(CNC)[nH]c5c4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C28H29FN4O4S/c1-4-20-21(7-10-25(27(20)29)38(3,35)36)28(34)33-11-12-37-24-9-6-17(13-19(24)16-33)18-5-8-22-23(14-18)32-26(31-22)15-30-2/h5-10,13-14,30H,4,11-12,15-16H2,1-3H3,(H,31,32)
InChIKeyWJWAKMYNYKNDOH-UHFFFAOYSA-N
XLogP4.09
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 46939934) is (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-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)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CCc1c(C(=O)N2CCOc3ccc(-c4ccc5nc(CNC)[nH]c5c4)cc3C2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is WJWAKMYNYKNDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O4S/c1-4-20-21(7-10-25(27(20)29)38(3,35)36)28(34)33-11-12-37-24-9-6-17(13-19(24)16-33)18-5-8-22-23(14-18)32-26(31-22)15-30-2/h5-10,13-14,30H,4,11-12,15-16H2,1-3H3,(H,31,32).
What are the key properties of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 536.63 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 46939934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).