3,3-diamino-2-(4-ethyl-7-fluoro-4-propyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide

C28H52FN7O2 — CID 155150719

About 3,3-diamino-2-(4-ethyl-7-fluoro-4-propyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(4-ethyl-7-fluoro-4-propyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 155150719) has the molecular formula C28H52FN7O2 and a molecular weight of 537.77 g/mol. Its IUPAC name is 3,3-diamino-2-(4-ethyl-7-fluoro-4-propyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(4-ethyl-7-fluoro-4-propyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
• PubChem CID: 155150719
• Molecular Formula: C28H52FN7O2
• Molecular Weight: 537.77 g/mol
• Exact Mass: 537.42
• IUPAC Name: 3,3-diamino-2-(4-ethyl-7-fluoro-4-propyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
• SMILES: CCCC1(CC)CCC(F)/C=N\C(C(C(=O)NC2CNCCC2N2CCN(C3CCOC3)CC2)C(N)N)C1
• InChI: InChI=1S/C28H52FN7O2/c1-3-8-28(4-2)9-5-20(29)17-33-22(16-28)25(26(30)31)27(37)34-23-18-32-10-6-24(23)36-13-11-35(12-14-36)21-7-15-38-19-21/h17,20-26,32H,3-16,18-19,30-31H2,1-2H3,(H,34,37)/b33-17-
• InChIKey: FZVOIZIPOXLSOH-FZPRHHONSA-N
• XLogP: 1.26
• TPSA: 121.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.77
LogP ≤ 5	1.26
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'}

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(4-ethyl-7-fluoro-4-propyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(4-ethyl-7-fluoro-4-propyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 155150719) is 3,3-diamino-2-(4-ethyl-7-fluoro-4-propyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(4-ethyl-7-fluoro-4-propyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(4-ethyl-7-fluoro-4-propyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide is CCCC1(CC)CCC(F)/C=N\C(C(C(=O)NC2CNCCC2N2CCN(C3CCOC3)CC2)C(N)N)C1.

What is the InChIKey of 3,3-diamino-2-(4-ethyl-7-fluoro-4-propyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?

The InChIKey is FZVOIZIPOXLSOH-FZPRHHONSA-N. The full InChI is InChI=1S/C28H52FN7O2/c1-3-8-28(4-2)9-5-20(29)17-33-22(16-28)25(26(30)31)27(37)34-23-18-32-10-6-24(23)36-13-11-35(12-14-36)21-7-15-38-19-21/h17,20-26,32H,3-16,18-19,30-31H2,1-2H3,(H,34,37)/b33-17-.

What are the key properties of 3,3-diamino-2-(4-ethyl-7-fluoro-4-propyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?

3,3-diamino-2-(4-ethyl-7-fluoro-4-propyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 537.77 g/mol, XLogP of 1.26, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(4-ethyl-7-fluoro-4-propyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 155150719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).