3,3-diamino-2-(1,3-diethyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide

C24H48FN8O2+ — CID 123405907

About 3,3-diamino-2-(1,3-diethyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(1,3-diethyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123405907) has the molecular formula C24H48FN8O2+ and a molecular weight of 499.70 g/mol. Its IUPAC name is 3,3-diamino-2-(1,3-diethyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(1,3-diethyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
• PubChem CID: 123405907
• Molecular Formula: C24H48FN8O2+
• Molecular Weight: 499.70 g/mol
• Exact Mass: 499.39
• IUPAC Name: 3,3-diamino-2-(1,3-diethyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
• SMILES: CCN1CC(F)C[N+](C)(CC)C1C(C(=O)NC1CNCCC1N1CCN(C2COC2)CC1)C(N)N
• InChI: InChI=1S/C24H47FN8O2/c1-4-30-13-17(25)14-33(3,5-2)24(30)21(22(26)27)23(34)29-19-12-28-7-6-20(19)32-10-8-31(9-11-32)18-15-35-16-18/h17-22,24,28H,4-16,26-27H2,1-3H3/p+1
• InChIKey: NJYQNVRNHWJAOV-UHFFFAOYSA-O
• XLogP: -1.82
• TPSA: 112.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.70
LogP ≤ 5	-1.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(1,3-diethyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(1,3-diethyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 123405907) is 3,3-diamino-2-(1,3-diethyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(1,3-diethyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(1,3-diethyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide is CCN1CC(F)C[N+](C)(CC)C1C(C(=O)NC1CNCCC1N1CCN(C2COC2)CC1)C(N)N.

What is the InChIKey of 3,3-diamino-2-(1,3-diethyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?

The InChIKey is NJYQNVRNHWJAOV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H47FN8O2/c1-4-30-13-17(25)14-33(3,5-2)24(30)21(22(26)27)23(34)29-19-12-28-7-6-20(19)32-10-8-31(9-11-32)18-15-35-16-18/h17-22,24,28H,4-16,26-27H2,1-3H3/p+1.

What are the key properties of 3,3-diamino-2-(1,3-diethyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?

3,3-diamino-2-(1,3-diethyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 499.70 g/mol, XLogP of -1.82, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(1,3-diethyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123405907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).