5-(6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C34H28FN3O5S — CID 71295656

About 5-(6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-(6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 71295656) has the molecular formula C34H28FN3O5S and a molecular weight of 609.68 g/mol. Its IUPAC name is 5-(6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-(6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 71295656
• Molecular Formula: C34H28FN3O5S
• Molecular Weight: 609.68 g/mol
• Exact Mass: 609.17
• IUPAC Name: 5-(6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(c3)-c3cc5ccccc5n3CCO4)cc12
• InChI: InChI=1S/C34H28FN3O5S/c1-36-34(39)32-26-18-24(28(37(2)44(3,40)41)19-31(26)43-33(32)20-8-11-23(35)12-9-20)21-10-13-30-25(16-21)29-17-22-6-4-5-7-27(22)38(29)14-15-42-30/h4-13,16-19H,14-15H2,1-3H3,(H,36,39)
• InChIKey: QGXMOACNHGATKS-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 93.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.68
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-(6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 71295656) is 5-(6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-(6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-(6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(c3)-c3cc5ccccc5n3CCO4)cc12.

What is the InChIKey of 5-(6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is QGXMOACNHGATKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28FN3O5S/c1-36-34(39)32-26-18-24(28(37(2)44(3,40)41)19-31(26)43-33(32)20-8-11-23(35)12-9-20)21-10-13-30-25(16-21)29-17-22-6-4-5-7-27(22)38(29)14-15-42-30/h4-13,16-19H,14-15H2,1-3H3,(H,36,39).

What are the key properties of 5-(6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

5-(6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 609.68 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71295656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).