[7-(2-ethyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)methanone

C29H30FN3O4S — CID 59604736

IUPAC[7-(2-ethyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)methanone
SMILESCCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(S(=O)(=O)CC)c(F)c3CC)CCO4)cc2[nH]1
InChIInChI=1S/C29H30FN3O4S/c1-4-21-22(9-12-26(28(21)30)38(35,36)6-3)29(34)33-13-14-37-25-11-8-18(15-20(25)17-33)19-7-10-23-24(16-19)32-27(5-2)31-23/h7-12,15-16H,4-6,13-14,17H2,1-3H3,(H,31,32)
InChIKeyOPSYNPNRJXVERJ-UHFFFAOYSA-N
MW535.64 g/mol
LogP5.32
Rot. Bonds6

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

[7-(2-ethyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)methanone (PubChem CID 59604736) has the molecular formula C29H30FN3O4S and a molecular weight of 535.64 g/mol. Its IUPAC name is [7-(2-ethyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)methanone.

Molecular Properties

Compound Name[7-(2-ethyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)methanone
PubChem CID59604736
Molecular FormulaC29H30FN3O4S
Molecular Weight535.64 g/mol
Exact Mass535.19
IUPAC Name[7-(2-ethyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)methanone
SMILESCCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(S(=O)(=O)CC)c(F)c3CC)CCO4)cc2[nH]1
InChIInChI=1S/C29H30FN3O4S/c1-4-21-22(9-12-26(28(21)30)38(35,36)6-3)29(34)33-13-14-37-25-11-8-18(15-20(25)17-33)19-7-10-23-24(16-19)32-27(5-2)31-23/h7-12,15-16H,4-6,13-14,17H2,1-3H3,(H,31,32)
InChIKeyOPSYNPNRJXVERJ-UHFFFAOYSA-N
XLogP5.32
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(2-ethyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)methanone?
The IUPAC name of [7-(2-ethyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)methanone (CID 59604736) is [7-(2-ethyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)methanone.
What is the SMILES notation for [7-(2-ethyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)methanone?
The canonical SMILES for [7-(2-ethyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)methanone is CCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(S(=O)(=O)CC)c(F)c3CC)CCO4)cc2[nH]1.
What is the InChIKey of [7-(2-ethyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)methanone?
The InChIKey is OPSYNPNRJXVERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O4S/c1-4-21-22(9-12-26(28(21)30)38(35,36)6-3)29(34)33-13-14-37-25-11-8-18(15-20(25)17-33)19-7-10-23-24(16-19)32-27(5-2)31-23/h7-12,15-16H,4-6,13-14,17H2,1-3H3,(H,31,32).
What are the key properties of [7-(2-ethyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)methanone?
[7-(2-ethyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)methanone has a molecular weight of 535.64 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-ethyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)methanone is sourced from PubChem (CID 59604736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).