3,3-diamino-2-(4-ethyl-6-fluoro-8-methyl-1-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[5-fluoro-4-[4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide

C32H58F2N8O3 — CID 123930418

About 3,3-diamino-2-(4-ethyl-6-fluoro-8-methyl-1-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[5-fluoro-4-[4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(4-ethyl-6-fluoro-8-methyl-1-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[5-fluoro-4-[4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123930418) has the molecular formula C32H58F2N8O3 and a molecular weight of 640.86 g/mol. Its IUPAC name is 3,3-diamino-2-(4-ethyl-6-fluoro-8-methyl-1-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[5-fluoro-4-[4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(4-ethyl-6-fluoro-8-methyl-1-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[5-fluoro-4-[4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
• PubChem CID: 123930418
• Molecular Formula: C32H58F2N8O3
• Molecular Weight: 640.86 g/mol
• Exact Mass: 640.46
• IUPAC Name: 3,3-diamino-2-(4-ethyl-6-fluoro-8-methyl-1-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[5-fluoro-4-[4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
• SMILES: CCCC12CC(C(C(=O)NC3CNCC(F)C3N3CCN(C(=O)C4CN(C)CCO4)CC3)C(N)N)N(CC)CC(F)CC1(C)C2
• InChI: InChI=1S/C32H58F2N8O3/c1-5-7-32-15-24(40(6-2)18-21(33)14-31(32,3)20-32)26(28(35)36)29(43)38-23-17-37-16-22(34)27(23)41-8-10-42(11-9-41)30(44)25-19-39(4)12-13-45-25/h21-28,37H,5-20,35-36H2,1-4H3,(H,38,43)
• InChIKey: YTZUDCIMMORXAH-UHFFFAOYSA-N
• XLogP: 0.13
• TPSA: 132.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.86
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-6-fluoro-8-methyl-1-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[5-fluoro-4-[4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(4-ethyl-6-fluoro-8-methyl-1-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[5-fluoro-4-[4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 123930418) is 3,3-diamino-2-(4-ethyl-6-fluoro-8-methyl-1-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[5-fluoro-4-[4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(4-ethyl-6-fluoro-8-methyl-1-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[5-fluoro-4-[4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(4-ethyl-6-fluoro-8-methyl-1-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[5-fluoro-4-[4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide is CCCC12CC(C(C(=O)NC3CNCC(F)C3N3CCN(C(=O)C4CN(C)CCO4)CC3)C(N)N)N(CC)CC(F)CC1(C)C2.

What is the InChIKey of 3,3-diamino-2-(4-ethyl-6-fluoro-8-methyl-1-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[5-fluoro-4-[4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?

The InChIKey is YTZUDCIMMORXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58F2N8O3/c1-5-7-32-15-24(40(6-2)18-21(33)14-31(32,3)20-32)26(28(35)36)29(43)38-23-17-37-16-22(34)27(23)41-8-10-42(11-9-41)30(44)25-19-39(4)12-13-45-25/h21-28,37H,5-20,35-36H2,1-4H3,(H,38,43).

What are the key properties of 3,3-diamino-2-(4-ethyl-6-fluoro-8-methyl-1-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[5-fluoro-4-[4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?

3,3-diamino-2-(4-ethyl-6-fluoro-8-methyl-1-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[5-fluoro-4-[4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 640.86 g/mol, XLogP of 0.13, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(4-ethyl-6-fluoro-8-methyl-1-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[5-fluoro-4-[4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123930418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).