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

C30H31FN4O4S — CID 59604990

IUPAC[7-[2-[(cyclopropylamino)methyl]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc5nc(CNC6CC6)[nH]c5c4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C30H31FN4O4S/c1-3-22-23(8-11-27(29(22)31)40(2,37)38)30(36)35-12-13-39-26-10-5-18(14-20(26)17-35)19-4-9-24-25(15-19)34-28(33-24)16-32-21-6-7-21/h4-5,8-11,14-15,21,32H,3,6-7,12-13,16-17H2,1-2H3,(H,33,34)
InChIKeyZKBUDIJFAAXNQB-UHFFFAOYSA-N
MW562.67 g/mol
LogP4.62
Rot. Bonds7

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

[7-[2-[(cyclopropylamino)methyl]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone (PubChem CID 59604990) has the molecular formula C30H31FN4O4S and a molecular weight of 562.67 g/mol. Its IUPAC name is [7-[2-[(cyclopropylamino)methyl]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[7-[2-[(cyclopropylamino)methyl]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone
PubChem CID59604990
Molecular FormulaC30H31FN4O4S
Molecular Weight562.67 g/mol
Exact Mass562.21
IUPAC Name[7-[2-[(cyclopropylamino)methyl]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc5nc(CNC6CC6)[nH]c5c4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C30H31FN4O4S/c1-3-22-23(8-11-27(29(22)31)40(2,37)38)30(36)35-12-13-39-26-10-5-18(14-20(26)17-35)19-4-9-24-25(15-19)34-28(33-24)16-32-21-6-7-21/h4-5,8-11,14-15,21,32H,3,6-7,12-13,16-17H2,1-2H3,(H,33,34)
InChIKeyZKBUDIJFAAXNQB-UHFFFAOYSA-N
XLogP4.62
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.67
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [7-[2-[(cyclopropylamino)methyl]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone?
The IUPAC name of [7-[2-[(cyclopropylamino)methyl]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone (CID 59604990) is [7-[2-[(cyclopropylamino)methyl]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [7-[2-[(cyclopropylamino)methyl]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone?
The canonical SMILES for [7-[2-[(cyclopropylamino)methyl]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone is CCc1c(C(=O)N2CCOc3ccc(-c4ccc5nc(CNC6CC6)[nH]c5c4)cc3C2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of [7-[2-[(cyclopropylamino)methyl]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone?
The InChIKey is ZKBUDIJFAAXNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O4S/c1-3-22-23(8-11-27(29(22)31)40(2,37)38)30(36)35-12-13-39-26-10-5-18(14-20(26)17-35)19-4-9-24-25(15-19)34-28(33-24)16-32-21-6-7-21/h4-5,8-11,14-15,21,32H,3,6-7,12-13,16-17H2,1-2H3,(H,33,34).
What are the key properties of [7-[2-[(cyclopropylamino)methyl]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone?
[7-[2-[(cyclopropylamino)methyl]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone has a molecular weight of 562.67 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-[(cyclopropylamino)methyl]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 59604990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).