12-(cyclopropylmethoxy)-3-(6-fluoro-2-methyl-3-pyridinyl)-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C21H20FN5O — CID 68868399

About 12-(cyclopropylmethoxy)-3-(6-fluoro-2-methyl-3-pyridinyl)-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

12-(cyclopropylmethoxy)-3-(6-fluoro-2-methyl-3-pyridinyl)-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 68868399) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is 12-(cyclopropylmethoxy)-3-(6-fluoro-2-methyl-3-pyridinyl)-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

• Compound Name: 12-(cyclopropylmethoxy)-3-(6-fluoro-2-methyl-3-pyridinyl)-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
• PubChem CID: 68868399
• Molecular Formula: C21H20FN5O
• Molecular Weight: 377.42 g/mol
• Exact Mass: 377.17
• IUPAC Name: 12-(cyclopropylmethoxy)-3-(6-fluoro-2-methyl-3-pyridinyl)-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
• SMILES: Cc1nc(F)ccc1-c1nc(C)c2c(C)nc3ccc(OCC4CC4)nc3n12
• InChI: InChI=1S/C21H20FN5O/c1-11-15(6-8-17(22)24-11)20-25-13(3)19-12(2)23-16-7-9-18(26-21(16)27(19)20)28-10-14-4-5-14/h6-9,14H,4-5,10H2,1-3H3
• InChIKey: VQFSCNVHMRPQLI-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 65.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.42
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-(cyclopropylmethoxy)-3-(6-fluoro-2-methyl-3-pyridinyl)-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?

The IUPAC name of 12-(cyclopropylmethoxy)-3-(6-fluoro-2-methyl-3-pyridinyl)-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 68868399) is 12-(cyclopropylmethoxy)-3-(6-fluoro-2-methyl-3-pyridinyl)-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

What is the SMILES notation for 12-(cyclopropylmethoxy)-3-(6-fluoro-2-methyl-3-pyridinyl)-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?

The canonical SMILES for 12-(cyclopropylmethoxy)-3-(6-fluoro-2-methyl-3-pyridinyl)-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is Cc1nc(F)ccc1-c1nc(C)c2c(C)nc3ccc(OCC4CC4)nc3n12.

What is the InChIKey of 12-(cyclopropylmethoxy)-3-(6-fluoro-2-methyl-3-pyridinyl)-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?

The InChIKey is VQFSCNVHMRPQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O/c1-11-15(6-8-17(22)24-11)20-25-13(3)19-12(2)23-16-7-9-18(26-21(16)27(19)20)28-10-14-4-5-14/h6-9,14H,4-5,10H2,1-3H3.

What are the key properties of 12-(cyclopropylmethoxy)-3-(6-fluoro-2-methyl-3-pyridinyl)-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?

12-(cyclopropylmethoxy)-3-(6-fluoro-2-methyl-3-pyridinyl)-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 377.42 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(cyclopropylmethoxy)-3-(6-fluoro-2-methyl-3-pyridinyl)-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 68868399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).