3,3-difluoro-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-amine

C26H21F2N5 — CID 46940061

About 3,3-difluoro-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-amine

3,3-difluoro-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-amine (PubChem CID 46940061) has the molecular formula C26H21F2N5 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3,3-difluoro-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-amine.

Molecular Properties

• Compound Name: 3,3-difluoro-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-amine
• PubChem CID: 46940061
• Molecular Formula: C26H21F2N5
• Molecular Weight: 441.49 g/mol
• Exact Mass: 441.18
• IUPAC Name: 3,3-difluoro-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-amine
• SMILES: Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(C5(N)CC(F)(F)C5)cc4)nc3n2n1
• InChI: InChI=1S/C26H21F2N5/c1-16-11-22-30-13-19-12-21(17-5-3-2-4-6-17)23(31-24(19)33(22)32-16)18-7-9-20(10-8-18)25(29)14-26(27,28)15-25/h2-13H,14-15,29H2,1H3
• InChIKey: CXILTFOYVKOIJP-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 69.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.49
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-amine?

The IUPAC name of 3,3-difluoro-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-amine (CID 46940061) is 3,3-difluoro-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-amine.

What is the SMILES notation for 3,3-difluoro-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-amine?

The canonical SMILES for 3,3-difluoro-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-amine is Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(C5(N)CC(F)(F)C5)cc4)nc3n2n1.

What is the InChIKey of 3,3-difluoro-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-amine?

The InChIKey is CXILTFOYVKOIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5/c1-16-11-22-30-13-19-12-21(17-5-3-2-4-6-17)23(31-24(19)33(22)32-16)18-7-9-20(10-8-18)25(29)14-26(27,28)15-25/h2-13H,14-15,29H2,1H3.

What are the key properties of 3,3-difluoro-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-amine?

3,3-difluoro-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-amine has a molecular weight of 441.49 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-difluoro-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-amine is sourced from PubChem (CID 46940061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).