18-amino-7-(2-tert-butylazetidin-1-yl)-5-ethyl-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine

C36H53FN6 — CID 176712802

About 18-amino-7-(2-tert-butylazetidin-1-yl)-5-ethyl-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine

18-amino-7-(2-tert-butylazetidin-1-yl)-5-ethyl-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 176712802) has the molecular formula C36H53FN6 and a molecular weight of 588.86 g/mol. Its IUPAC name is 18-amino-7-(2-tert-butylazetidin-1-yl)-5-ethyl-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

• Compound Name: 18-amino-7-(2-tert-butylazetidin-1-yl)-5-ethyl-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
• PubChem CID: 176712802
• Molecular Formula: C36H53FN6
• Molecular Weight: 588.86 g/mol
• Exact Mass: 588.43
• IUPAC Name: 18-amino-7-(2-tert-butylazetidin-1-yl)-5-ethyl-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
• SMILES: CC12CCCN1CC(F)C2.CCc1nc2c(c(N3CCC3C(C)(C)C)n1)CCCCCC(C)c1ccc(N)c(C#N)c1C2
• InChI: InChI=1S/C28H39N5.C8H14FN/c1-6-26-31-24-16-21-19(12-13-23(30)22(21)17-29)18(2)10-8-7-9-11-20(24)27(32-26)33-15-14-25(33)28(3,4)5;1-8-3-2-4-10(8)6-7(9)5-8/h12-13,18,25H,6-11,14-16,30H2,1-5H3;7H,2-6H2,1H3
• InChIKey: MUGKGYMSZQNZNE-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 82.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.86
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-amino-7-(2-tert-butylazetidin-1-yl)-5-ethyl-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

The IUPAC name of 18-amino-7-(2-tert-butylazetidin-1-yl)-5-ethyl-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine (CID 176712802) is 18-amino-7-(2-tert-butylazetidin-1-yl)-5-ethyl-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine.

What is the SMILES notation for 18-amino-7-(2-tert-butylazetidin-1-yl)-5-ethyl-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

The canonical SMILES for 18-amino-7-(2-tert-butylazetidin-1-yl)-5-ethyl-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine is CC12CCCN1CC(F)C2.CCc1nc2c(c(N3CCC3C(C)(C)C)n1)CCCCCC(C)c1ccc(N)c(C#N)c1C2.

What is the InChIKey of 18-amino-7-(2-tert-butylazetidin-1-yl)-5-ethyl-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

The InChIKey is MUGKGYMSZQNZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5.C8H14FN/c1-6-26-31-24-16-21-19(12-13-23(30)22(21)17-29)18(2)10-8-7-9-11-20(24)27(32-26)33-15-14-25(33)28(3,4)5;1-8-3-2-4-10(8)6-7(9)5-8/h12-13,18,25H,6-11,14-16,30H2,1-5H3;7H,2-6H2,1H3.

What are the key properties of 18-amino-7-(2-tert-butylazetidin-1-yl)-5-ethyl-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

18-amino-7-(2-tert-butylazetidin-1-yl)-5-ethyl-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 588.86 g/mol, XLogP of 7.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-amino-7-(2-tert-butylazetidin-1-yl)-5-ethyl-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 176712802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).