3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-pyridinyl]propanamide

C21H31FN8O3 — CID 90212033

About 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-pyridinyl]propanamide

3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-pyridinyl]propanamide (PubChem CID 90212033) has the molecular formula C21H31FN8O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-pyridinyl]propanamide
• PubChem CID: 90212033
• Molecular Formula: C21H31FN8O3
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.25
• IUPAC Name: 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-pyridinyl]propanamide
• SMILES: CN1CC(F)CNC1C(C(=O)Nc1cnccc1N1CCN(C2COC2)C2CC21)C(N)N=O
• InChI: InChI=1S/C21H31FN8O3/c1-28-9-12(22)7-25-20(28)18(19(23)27-32)21(31)26-14-8-24-3-2-15(14)30-5-4-29(13-10-33-11-13)16-6-17(16)30/h2-3,8,12-13,16-20,25H,4-7,9-11,23H2,1H3,(H,26,31)
• InChIKey: FBEMMMHHFQAWCF-UHFFFAOYSA-N
• XLogP: -0.45
• TPSA: 128.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-pyridinyl]propanamide?

The IUPAC name of 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-pyridinyl]propanamide (CID 90212033) is 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-pyridinyl]propanamide.

What is the SMILES notation for 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-pyridinyl]propanamide?

The canonical SMILES for 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-pyridinyl]propanamide is CN1CC(F)CNC1C(C(=O)Nc1cnccc1N1CCN(C2COC2)C2CC21)C(N)N=O.

What is the InChIKey of 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-pyridinyl]propanamide?

The InChIKey is FBEMMMHHFQAWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN8O3/c1-28-9-12(22)7-25-20(28)18(19(23)27-32)21(31)26-14-8-24-3-2-15(14)30-5-4-29(13-10-33-11-13)16-6-17(16)30/h2-3,8,12-13,16-20,25H,4-7,9-11,23H2,1H3,(H,26,31).

What are the key properties of 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-pyridinyl]propanamide?

3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-pyridinyl]propanamide has a molecular weight of 462.53 g/mol, XLogP of -0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 90212033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).