1-[14-fluoro-6-(2-methylpropyl)-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one

C28H41FN4O2S — CID 110068423

About 1-[14-fluoro-6-(2-methylpropyl)-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one (PubChem CID 110068423) has the molecular formula C28H41FN4O2S and a molecular weight of 516.73 g/mol. Its IUPAC name is 1-[14-fluoro-6-(2-methylpropyl)-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
• PubChem CID: 110068423
• Molecular Formula: C28H41FN4O2S
• Molecular Weight: 516.73 g/mol
• Exact Mass: 516.29
• IUPAC Name: 1-[14-fluoro-6-(2-methylpropyl)-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
• SMILES: Cc1nc(CC(=O)N2CCCN(CC(C)C)CCCN(C(=O)CC(C)C)c3ccc(F)cc3C2)cs1
• InChI: InChI=1S/C28H41FN4O2S/c1-20(2)14-28(35)33-13-7-11-31(17-21(3)4)10-6-12-32(18-23-15-24(29)8-9-26(23)33)27(34)16-25-19-36-22(5)30-25/h8-9,15,19-21H,6-7,10-14,16-18H2,1-5H3
• InChIKey: NNAWCJGXMMXNTR-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 56.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.73
LogP ≤ 5	5.29
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-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one (CID 110068423) is 1-[14-fluoro-6-(2-methylpropyl)-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one is Cc1nc(CC(=O)N2CCCN(CC(C)C)CCCN(C(=O)CC(C)C)c3ccc(F)cc3C2)cs1.

What is the InChIKey of 1-[14-fluoro-6-(2-methylpropyl)-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one?

The InChIKey is NNAWCJGXMMXNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41FN4O2S/c1-20(2)14-28(35)33-13-7-11-31(17-21(3)4)10-6-12-32(18-23-15-24(29)8-9-26(23)33)27(34)16-25-19-36-22(5)30-25/h8-9,15,19-21H,6-7,10-14,16-18H2,1-5H3.

What are the key properties of 1-[14-fluoro-6-(2-methylpropyl)-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one has a molecular weight of 516.73 g/mol, XLogP of 5.29, 6 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-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 110068423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).