5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-methylsulfonylpropanoyl)piperidin-3-yl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C34H36FN5O6S2 — CID 175131630

About 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-methylsulfonylpropanoyl)piperidin-3-yl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-methylsulfonylpropanoyl)piperidin-3-yl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175131630) has the molecular formula C34H36FN5O6S2 and a molecular weight of 693.82 g/mol. Its IUPAC name is 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-methylsulfonylpropanoyl)piperidin-3-yl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-methylsulfonylpropanoyl)piperidin-3-yl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 175131630
• Molecular Formula: C34H36FN5O6S2
• Molecular Weight: 693.82 g/mol
• Exact Mass: 693.21
• IUPAC Name: 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-methylsulfonylpropanoyl)piperidin-3-yl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: Cc1c(C2(N)C(=O)C(N)c3c(C(=O)NC4CCCN(C(=O)CCS(C)(=O)=O)C4)sc4c(N)ccc2c34)ccc(Oc2ccccc2)c1F
• InChI: InChI=1S/C34H36FN5O6S2/c1-18-21(11-13-24(28(18)35)46-20-8-4-3-5-9-20)34(38)22-10-12-23(36)30-26(22)27(29(37)32(34)42)31(47-30)33(43)39-19-7-6-15-40(17-19)25(41)14-16-48(2,44)45/h3-5,8-13,19,29H,6-7,14-17,36-38H2,1-2H3,(H,39,43)
• InChIKey: KSBXSUGXBVNKCQ-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 187.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.82
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-methylsulfonylpropanoyl)piperidin-3-yl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-methylsulfonylpropanoyl)piperidin-3-yl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175131630) is 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-methylsulfonylpropanoyl)piperidin-3-yl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-methylsulfonylpropanoyl)piperidin-3-yl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-methylsulfonylpropanoyl)piperidin-3-yl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1c(C2(N)C(=O)C(N)c3c(C(=O)NC4CCCN(C(=O)CCS(C)(=O)=O)C4)sc4c(N)ccc2c34)ccc(Oc2ccccc2)c1F.

What is the InChIKey of 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-methylsulfonylpropanoyl)piperidin-3-yl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is KSBXSUGXBVNKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O6S2/c1-18-21(11-13-24(28(18)35)46-20-8-4-3-5-9-20)34(38)22-10-12-23(36)30-26(22)27(29(37)32(34)42)31(47-30)33(43)39-19-7-6-15-40(17-19)25(41)14-16-48(2,44)45/h3-5,8-13,19,29H,6-7,14-17,36-38H2,1-2H3,(H,39,43).

What are the key properties of 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-methylsulfonylpropanoyl)piperidin-3-yl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-methylsulfonylpropanoyl)piperidin-3-yl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 693.82 g/mol, XLogP of 3.66, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-methylsulfonylpropanoyl)piperidin-3-yl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175131630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).