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

C27H27FN4O4S — CID 59604916

IUPAC(3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCNCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(S(C)(=O)=O)c(F)c3C)CCO4)cc2[nH]1
InChIInChI=1S/C27H27FN4O4S/c1-16-20(6-9-24(26(16)28)37(3,34)35)27(33)32-10-11-36-23-8-5-17(12-19(23)15-32)18-4-7-21-22(13-18)31-25(30-21)14-29-2/h4-9,12-13,29H,10-11,14-15H2,1-3H3,(H,30,31)
InChIKeyRMSSSSPCRQIFOB-UHFFFAOYSA-N
MW522.60 g/mol
LogP3.84
Rot. Bonds5

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

(3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 59604916) has the molecular formula C27H27FN4O4S and a molecular weight of 522.60 g/mol. Its IUPAC name is (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID59604916
Molecular FormulaC27H27FN4O4S
Molecular Weight522.60 g/mol
Exact Mass522.17
IUPAC Name(3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCNCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(S(C)(=O)=O)c(F)c3C)CCO4)cc2[nH]1
InChIInChI=1S/C27H27FN4O4S/c1-16-20(6-9-24(26(16)28)37(3,34)35)27(33)32-10-11-36-23-8-5-17(12-19(23)15-32)18-4-7-21-22(13-18)31-25(30-21)14-29-2/h4-9,12-13,29H,10-11,14-15H2,1-3H3,(H,30,31)
InChIKeyRMSSSSPCRQIFOB-UHFFFAOYSA-N
XLogP3.84
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 59604916) is (3-fluoro-2-methyl-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 (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CNCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(S(C)(=O)=O)c(F)c3C)CCO4)cc2[nH]1.
What is the InChIKey of (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is RMSSSSPCRQIFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4S/c1-16-20(6-9-24(26(16)28)37(3,34)35)27(33)32-10-11-36-23-8-5-17(12-19(23)15-32)18-4-7-21-22(13-18)31-25(30-21)14-29-2/h4-9,12-13,29H,10-11,14-15H2,1-3H3,(H,30,31).
What are the key properties of (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 522.60 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 59604916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).