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

C31H44FN3O3 — CID 110075770

About 1-[14-fluoro-10-[2-(2-methoxyphenyl)acetyl]-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-[2-(2-methoxyphenyl)acetyl]-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one (PubChem CID 110075770) has the molecular formula C31H44FN3O3 and a molecular weight of 525.71 g/mol. Its IUPAC name is 1-[14-fluoro-10-[2-(2-methoxyphenyl)acetyl]-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-[2-(2-methoxyphenyl)acetyl]-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
• PubChem CID: 110075770
• Molecular Formula: C31H44FN3O3
• Molecular Weight: 525.71 g/mol
• Exact Mass: 525.34
• IUPAC Name: 1-[14-fluoro-10-[2-(2-methoxyphenyl)acetyl]-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
• SMILES: COc1ccccc1CC(=O)N1CCCN(CC(C)C)CCCN(C(=O)CC(C)C)c2ccc(F)cc2C1
• InChI: InChI=1S/C31H44FN3O3/c1-23(2)18-31(37)35-17-9-15-33(21-24(3)4)14-8-16-34(22-26-19-27(32)12-13-28(26)35)30(36)20-25-10-6-7-11-29(25)38-5/h6-7,10-13,19,23-24H,8-9,14-18,20-22H2,1-5H3
• InChIKey: UASHKJFBJZQQRC-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.71
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[14-fluoro-10-[2-(2-methoxyphenyl)acetyl]-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-[2-(2-methoxyphenyl)acetyl]-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one (CID 110075770) is 1-[14-fluoro-10-[2-(2-methoxyphenyl)acetyl]-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-[2-(2-methoxyphenyl)acetyl]-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-[2-(2-methoxyphenyl)acetyl]-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one is COc1ccccc1CC(=O)N1CCCN(CC(C)C)CCCN(C(=O)CC(C)C)c2ccc(F)cc2C1.

What is the InChIKey of 1-[14-fluoro-10-[2-(2-methoxyphenyl)acetyl]-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 UASHKJFBJZQQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44FN3O3/c1-23(2)18-31(37)35-17-9-15-33(21-24(3)4)14-8-16-34(22-26-19-27(32)12-13-28(26)35)30(36)20-25-10-6-7-11-29(25)38-5/h6-7,10-13,19,23-24H,8-9,14-18,20-22H2,1-5H3.

What are the key properties of 1-[14-fluoro-10-[2-(2-methoxyphenyl)acetyl]-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-[2-(2-methoxyphenyl)acetyl]-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 525.71 g/mol, XLogP of 5.54, 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-[2-(2-methoxyphenyl)acetyl]-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 110075770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).