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

C31H32FN5O3S — CID 175139407

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

5,7,11-triamino-N-[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175139407) has the molecular formula C31H32FN5O3S and a molecular weight of 573.69 g/mol. Its IUPAC name is 5,7,11-triamino-N-[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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-N-[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 175139407
• Molecular Formula: C31H32FN5O3S
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.22
• IUPAC Name: 5,7,11-triamino-N-[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: Cc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)c2c(C(=O)N[C@@H]3C[C@H](F)CN(C)C3)sc3c(N)ccc1c23
• InChI: InChI=1S/C31H32FN5O3S/c1-16-12-20(40-19-6-4-3-5-7-19)8-9-21(16)31(35)22-10-11-23(33)27-24(22)25(26(34)29(31)38)28(41-27)30(39)36-18-13-17(32)14-37(2)15-18/h3-12,17-18,26H,13-15,33-35H2,1-2H3,(H,36,39)/t17-,18+,26?,31?/m0/s1
• InChIKey: UTGQPGLJKAMIPR-IMGWDRJGSA-N
• XLogP: 4.14
• TPSA: 136.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-N-[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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-N-[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175139407) is 5,7,11-triamino-N-[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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-N-[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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-N-[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)c2c(C(=O)N[C@@H]3C[C@H](F)CN(C)C3)sc3c(N)ccc1c23.

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

The InChIKey is UTGQPGLJKAMIPR-IMGWDRJGSA-N. The full InChI is InChI=1S/C31H32FN5O3S/c1-16-12-20(40-19-6-4-3-5-7-19)8-9-21(16)31(35)22-10-11-23(33)27-24(22)25(26(34)29(31)38)28(41-27)30(39)36-18-13-17(32)14-37(2)15-18/h3-12,17-18,26H,13-15,33-35H2,1-2H3,(H,36,39)/t17-,18+,26?,31?/m0/s1.

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

5,7,11-triamino-N-[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 573.69 g/mol, XLogP of 4.14, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,11-triamino-N-[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175139407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).