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

C26H42FN3O3 — CID 110068419

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

1-[14-fluoro-10-(3-methoxypropanoyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one (PubChem CID 110068419) has the molecular formula C26H42FN3O3 and a molecular weight of 463.64 g/mol. Its IUPAC name is 1-[14-fluoro-10-(3-methoxypropanoyl)-6-(2-methylpropyl)-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-10-(3-methoxypropanoyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
• PubChem CID: 110068419
• Molecular Formula: C26H42FN3O3
• Molecular Weight: 463.64 g/mol
• Exact Mass: 463.32
• IUPAC Name: 1-[14-fluoro-10-(3-methoxypropanoyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
• SMILES: COCCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)CC(C)C)c2ccc(F)cc2C1
• InChI: InChI=1S/C26H42FN3O3/c1-20(2)16-26(32)30-14-7-12-28(18-21(3)4)11-6-13-29(25(31)10-15-33-5)19-22-17-23(27)8-9-24(22)30/h8-9,17,20-21H,6-7,10-16,18-19H2,1-5H3
• InChIKey: IFJLOICHILFDSB-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.64
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[14-fluoro-10-(3-methoxypropanoyl)-6-(2-methylpropyl)-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-10-(3-methoxypropanoyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one (CID 110068419) is 1-[14-fluoro-10-(3-methoxypropanoyl)-6-(2-methylpropyl)-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-10-(3-methoxypropanoyl)-6-(2-methylpropyl)-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-10-(3-methoxypropanoyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one is COCCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)CC(C)C)c2ccc(F)cc2C1.

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

The InChIKey is IFJLOICHILFDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42FN3O3/c1-20(2)16-26(32)30-14-7-12-28(18-21(3)4)11-6-13-29(25(31)10-15-33-5)19-22-17-23(27)8-9-24(22)30/h8-9,17,20-21H,6-7,10-16,18-19H2,1-5H3.

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

1-[14-fluoro-10-(3-methoxypropanoyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one has a molecular weight of 463.64 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[14-fluoro-10-(3-methoxypropanoyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 110068419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).