11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(morpholin-4-ylmethyl)-13-propan-2-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12-thione

C25H29F2N5O3S — CID 172767868

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(morpholin-4-ylmethyl)-13-propan-2-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12-thione

11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(morpholin-4-ylmethyl)-13-propan-2-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12-thione (PubChem CID 172767868) has the molecular formula C25H29F2N5O3S and a molecular weight of 517.60 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(morpholin-4-ylmethyl)-13-propan-2-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12-thione.

Molecular Properties

• Compound Name: 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(morpholin-4-ylmethyl)-13-propan-2-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12-thione
• PubChem CID: 172767868
• Molecular Formula: C25H29F2N5O3S
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.20
• IUPAC Name: 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(morpholin-4-ylmethyl)-13-propan-2-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12-thione
• SMILES: COc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(CN5CCOCC5)cc4c3N(C(C)C)C2=S)c1F
• InChI: InChI=1S/C25H29F2N5O3S/c1-14(2)32-22-15(11-28-24-17(22)9-16(29-24)13-30-5-7-35-8-6-30)12-31(25(32)36)23-20(26)18(33-3)10-19(34-4)21(23)27/h9-11,14H,5-8,12-13H2,1-4H3,(H,28,29)
• InChIKey: MOCWUNAKRFBRHZ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 66.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(morpholin-4-ylmethyl)-13-propan-2-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12-thione?

The IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(morpholin-4-ylmethyl)-13-propan-2-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12-thione (CID 172767868) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(morpholin-4-ylmethyl)-13-propan-2-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12-thione.

What is the SMILES notation for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(morpholin-4-ylmethyl)-13-propan-2-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12-thione?

The canonical SMILES for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(morpholin-4-ylmethyl)-13-propan-2-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12-thione is COc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(CN5CCOCC5)cc4c3N(C(C)C)C2=S)c1F.

What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(morpholin-4-ylmethyl)-13-propan-2-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12-thione?

The InChIKey is MOCWUNAKRFBRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O3S/c1-14(2)32-22-15(11-28-24-17(22)9-16(29-24)13-30-5-7-35-8-6-30)12-31(25(32)36)23-20(26)18(33-3)10-19(34-4)21(23)27/h9-11,14H,5-8,12-13H2,1-4H3,(H,28,29).

What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(morpholin-4-ylmethyl)-13-propan-2-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12-thione?

11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(morpholin-4-ylmethyl)-13-propan-2-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12-thione has a molecular weight of 517.60 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(morpholin-4-ylmethyl)-13-propan-2-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12-thione is sourced from PubChem (CID 172767868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).