5,7,11-triamino-7-[4-(3,5-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C31H31F2N5O3S — CID 175138322

About 5,7,11-triamino-7-[4-(3,5-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-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-[4-(3,5-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175138322) has the molecular formula C31H31F2N5O3S and a molecular weight of 591.68 g/mol. Its IUPAC name is 5,7,11-triamino-7-[4-(3,5-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-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-[4-(3,5-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 175138322
• Molecular Formula: C31H31F2N5O3S
• Molecular Weight: 591.68 g/mol
• Exact Mass: 591.21
• IUPAC Name: 5,7,11-triamino-7-[4-(3,5-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: Cc1cc(Oc2cc(F)cc(F)c2)ccc1C1(N)C(=O)C(N)c2c(C(=O)NC3CCCN(C)C3)sc3c(N)ccc1c23
• InChI: InChI=1S/C31H31F2N5O3S/c1-15-10-19(41-20-12-16(32)11-17(33)13-20)5-6-21(15)31(36)22-7-8-23(34)27-24(22)25(26(35)29(31)39)28(42-27)30(40)37-18-4-3-9-38(2)14-18/h5-8,10-13,18,26H,3-4,9,14,34-36H2,1-2H3,(H,37,40)
• InChIKey: OEFPEGVYWCPDPG-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 136.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.68
LogP ≤ 5	4.47
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-7-[4-(3,5-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-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-[4-(3,5-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175138322) is 5,7,11-triamino-7-[4-(3,5-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-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-[4-(3,5-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-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-[4-(3,5-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(Oc2cc(F)cc(F)c2)ccc1C1(N)C(=O)C(N)c2c(C(=O)NC3CCCN(C)C3)sc3c(N)ccc1c23.

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

The InChIKey is OEFPEGVYWCPDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N5O3S/c1-15-10-19(41-20-12-16(32)11-17(33)13-20)5-6-21(15)31(36)22-7-8-23(34)27-24(22)25(26(35)29(31)39)28(42-27)30(40)37-18-4-3-9-38(2)14-18/h5-8,10-13,18,26H,3-4,9,14,34-36H2,1-2H3,(H,37,40).

What are the key properties of 5,7,11-triamino-7-[4-(3,5-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-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-[4-(3,5-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-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 591.68 g/mol, XLogP of 4.47, 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-7-[4-(3,5-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-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 175138322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).