7-fluoro-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

C29H34FN5O7S — CID 4556347

About 7-fluoro-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

7-fluoro-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (PubChem CID 4556347) has the molecular formula C29H34FN5O7S and a molecular weight of 615.68 g/mol. Its IUPAC name is 7-fluoro-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: 7-fluoro-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
• PubChem CID: 4556347
• Molecular Formula: C29H34FN5O7S
• Molecular Weight: 615.68 g/mol
• Exact Mass: 615.22
• IUPAC Name: 7-fluoro-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
• SMILES: COc1ccc(NC(=O)c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OCC3C)cc1S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C29H34FN5O7S/c1-18-17-42-28-25-20(15-22(30)26(28)33-8-6-32(2)7-9-33)27(36)21(16-35(18)25)29(37)31-19-4-5-23(40-3)24(14-19)43(38,39)34-10-12-41-13-11-34/h4-5,14-16,18H,6-13,17H2,1-3H3,(H,31,37)
• InChIKey: AORHWNXNVQADGY-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 122.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.68
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?

The IUPAC name of 7-fluoro-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (CID 4556347) is 7-fluoro-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.

What is the SMILES notation for 7-fluoro-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?

The canonical SMILES for 7-fluoro-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is COc1ccc(NC(=O)c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OCC3C)cc1S(=O)(=O)N1CCOCC1.

What is the InChIKey of 7-fluoro-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?

The InChIKey is AORHWNXNVQADGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O7S/c1-18-17-42-28-25-20(15-22(30)26(28)33-8-6-32(2)7-9-33)27(36)21(16-35(18)25)29(37)31-19-4-5-23(40-3)24(14-19)43(38,39)34-10-12-41-13-11-34/h4-5,14-16,18H,6-13,17H2,1-3H3,(H,31,37).

What are the key properties of 7-fluoro-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?

7-fluoro-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide has a molecular weight of 615.68 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is sourced from PubChem (CID 4556347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).