1-[14-fluoro-6-(2-methylpropyl)-10-[3-(2-methylpyrazol-3-yl)propanoyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one

C29H44FN5O2 — CID 110068428

About 1-[14-fluoro-6-(2-methylpropyl)-10-[3-(2-methylpyrazol-3-yl)propanoyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one

1-[14-fluoro-6-(2-methylpropyl)-10-[3-(2-methylpyrazol-3-yl)propanoyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one (PubChem CID 110068428) has the molecular formula C29H44FN5O2 and a molecular weight of 513.70 g/mol. Its IUPAC name is 1-[14-fluoro-6-(2-methylpropyl)-10-[3-(2-methylpyrazol-3-yl)propanoyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[14-fluoro-6-(2-methylpropyl)-10-[3-(2-methylpyrazol-3-yl)propanoyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
• PubChem CID: 110068428
• Molecular Formula: C29H44FN5O2
• Molecular Weight: 513.70 g/mol
• Exact Mass: 513.35
• IUPAC Name: 1-[14-fluoro-6-(2-methylpropyl)-10-[3-(2-methylpyrazol-3-yl)propanoyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
• SMILES: CC(C)CC(=O)N1CCCN(CC(C)C)CCCN(C(=O)CCc2ccnn2C)Cc2cc(F)ccc21
• InChI: InChI=1S/C29H44FN5O2/c1-22(2)18-29(37)35-17-7-15-33(20-23(3)4)14-6-16-34(21-24-19-25(30)8-10-27(24)35)28(36)11-9-26-12-13-31-32(26)5/h8,10,12-13,19,22-23H,6-7,9,11,14-18,20-21H2,1-5H3
• InChIKey: CVXAXZKEXLNYOI-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 61.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.70
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[14-fluoro-6-(2-methylpropyl)-10-[3-(2-methylpyrazol-3-yl)propanoyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[14-fluoro-6-(2-methylpropyl)-10-[3-(2-methylpyrazol-3-yl)propanoyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one (CID 110068428) is 1-[14-fluoro-6-(2-methylpropyl)-10-[3-(2-methylpyrazol-3-yl)propanoyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[14-fluoro-6-(2-methylpropyl)-10-[3-(2-methylpyrazol-3-yl)propanoyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[14-fluoro-6-(2-methylpropyl)-10-[3-(2-methylpyrazol-3-yl)propanoyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCCN(CC(C)C)CCCN(C(=O)CCc2ccnn2C)Cc2cc(F)ccc21.

What is the InChIKey of 1-[14-fluoro-6-(2-methylpropyl)-10-[3-(2-methylpyrazol-3-yl)propanoyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one?

The InChIKey is CVXAXZKEXLNYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44FN5O2/c1-22(2)18-29(37)35-17-7-15-33(20-23(3)4)14-6-16-34(21-24-19-25(30)8-10-27(24)35)28(36)11-9-26-12-13-31-32(26)5/h8,10,12-13,19,22-23H,6-7,9,11,14-18,20-21H2,1-5H3.

What are the key properties of 1-[14-fluoro-6-(2-methylpropyl)-10-[3-(2-methylpyrazol-3-yl)propanoyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one?

1-[14-fluoro-6-(2-methylpropyl)-10-[3-(2-methylpyrazol-3-yl)propanoyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one has a molecular weight of 513.70 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[14-fluoro-6-(2-methylpropyl)-10-[3-(2-methylpyrazol-3-yl)propanoyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 110068428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).