3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide

C27H49FN6O3 — CID 138645274

About 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide

3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide (PubChem CID 138645274) has the molecular formula C27H49FN6O3 and a molecular weight of 524.73 g/mol. Its IUPAC name is 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide
• PubChem CID: 138645274
• Molecular Formula: C27H49FN6O3
• Molecular Weight: 524.73 g/mol
• Exact Mass: 524.39
• IUPAC Name: 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide
• SMILES: NC(N)C(C(=O)NC1CNCCC1OC1CCN(C2COC2)CC1)C1CC2(CCCC2)CCC(F)CN1
• InChI: InChI=1S/C27H49FN6O3/c28-18-3-9-27(7-1-2-8-27)13-21(32-14-18)24(25(29)30)26(35)33-22-15-31-10-4-23(22)37-20-5-11-34(12-6-20)19-16-36-17-19/h18-25,31-32H,1-17,29-30H2,(H,33,35)
• InChIKey: XMGVLFDZOLZUKJ-UHFFFAOYSA-N
• XLogP: 0.61
• TPSA: 126.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.73
LogP ≤ 5	0.61
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-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide (CID 138645274) is 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCCC1OC1CCN(C2COC2)CC1)C1CC2(CCCC2)CCC(F)CN1.

What is the InChIKey of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide?

The InChIKey is XMGVLFDZOLZUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49FN6O3/c28-18-3-9-27(7-1-2-8-27)13-21(32-14-18)24(25(29)30)26(35)33-22-15-31-10-4-23(22)37-20-5-11-34(12-6-20)19-16-36-17-19/h18-25,31-32H,1-17,29-30H2,(H,33,35).

What are the key properties of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide?

3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide has a molecular weight of 524.73 g/mol, XLogP of 0.61, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide is sourced from PubChem (CID 138645274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).