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

C27H49F2N7O2 — CID 123583053

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

3,3-diamino-2-(6-fluoro-8-methyl-1-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123583053) has the molecular formula C27H49F2N7O2 and a molecular weight of 541.73 g/mol. Its IUPAC name is 3,3-diamino-2-(6-fluoro-8-methyl-1-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(6-fluoro-8-methyl-1-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
• PubChem CID: 123583053
• Molecular Formula: C27H49F2N7O2
• Molecular Weight: 541.73 g/mol
• Exact Mass: 541.39
• IUPAC Name: 3,3-diamino-2-(6-fluoro-8-methyl-1-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
• SMILES: CCCC12CC(C(C(=O)NC3CNCC(F)C3N3CCN(C4COC4)CC3)C(N)N)NCC(F)CC1(C)C2
• InChI: InChI=1S/C27H49F2N7O2/c1-3-4-27-10-20(33-11-17(28)9-26(27,2)16-27)22(24(30)31)25(37)34-21-13-32-12-19(29)23(21)36-7-5-35(6-8-36)18-14-38-15-18/h17-24,32-33H,3-16,30-31H2,1-2H3,(H,34,37)
• InChIKey: XVXNWQIWTPRUEE-UHFFFAOYSA-N
• XLogP: -0.06
• TPSA: 120.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.73
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	5
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-(6-fluoro-8-methyl-1-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(6-fluoro-8-methyl-1-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 123583053) is 3,3-diamino-2-(6-fluoro-8-methyl-1-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide.

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

The canonical SMILES for 3,3-diamino-2-(6-fluoro-8-methyl-1-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide is CCCC12CC(C(C(=O)NC3CNCC(F)C3N3CCN(C4COC4)CC3)C(N)N)NCC(F)CC1(C)C2.

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

The InChIKey is XVXNWQIWTPRUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49F2N7O2/c1-3-4-27-10-20(33-11-17(28)9-26(27,2)16-27)22(24(30)31)25(37)34-21-13-32-12-19(29)23(21)36-7-5-35(6-8-36)18-14-38-15-18/h17-24,32-33H,3-16,30-31H2,1-2H3,(H,34,37).

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

3,3-diamino-2-(6-fluoro-8-methyl-1-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 541.73 g/mol, XLogP of -0.06, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(6-fluoro-8-methyl-1-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123583053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).