6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide

C31H36N4O8S — CID 123903143

About 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide

6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide (PubChem CID 123903143) has the molecular formula C31H36N4O8S and a molecular weight of 624.72 g/mol. Its IUPAC name is 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide
• PubChem CID: 123903143
• Molecular Formula: C31H36N4O8S
• Molecular Weight: 624.72 g/mol
• Exact Mass: 624.23
• IUPAC Name: 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide
• SMILES: CNC(C)C(=O)NC1C(=O)N(Cc2c(OC)ccc3cc(C(=O)NS(C)(=O)=O)ccc23)c2ccccc2OC12CCOCC2
• InChI: InChI=1S/C31H36N4O8S/c1-19(32-2)28(36)33-27-30(38)35(24-7-5-6-8-26(24)43-31(27)13-15-42-16-14-31)18-23-22-11-9-21(29(37)34-44(4,39)40)17-20(22)10-12-25(23)41-3/h5-12,17,19,27,32H,13-16,18H2,1-4H3,(H,33,36)(H,34,37)
• InChIKey: QCTZLGRXHFZSME-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 152.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.72
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide?

The IUPAC name of 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide (CID 123903143) is 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide.

What is the SMILES notation for 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide?

The canonical SMILES for 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide is CNC(C)C(=O)NC1C(=O)N(Cc2c(OC)ccc3cc(C(=O)NS(C)(=O)=O)ccc23)c2ccccc2OC12CCOCC2.

What is the InChIKey of 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide?

The InChIKey is QCTZLGRXHFZSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O8S/c1-19(32-2)28(36)33-27-30(38)35(24-7-5-6-8-26(24)43-31(27)13-15-42-16-14-31)18-23-22-11-9-21(29(37)34-44(4,39)40)17-20(22)10-12-25(23)41-3/h5-12,17,19,27,32H,13-16,18H2,1-4H3,(H,33,36)(H,34,37).

What are the key properties of 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide?

6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide has a molecular weight of 624.72 g/mol, XLogP of 2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide is sourced from PubChem (CID 123903143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).