3,3-diamino-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)-N-[5-fluoro-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide

C27H48F2N6O2 — CID 123264941

About 3,3-diamino-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)-N-[5-fluoro-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)-N-[5-fluoro-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide (PubChem CID 123264941) has the molecular formula C27H48F2N6O2 and a molecular weight of 526.72 g/mol. Its IUPAC name is 3,3-diamino-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)-N-[5-fluoro-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)-N-[5-fluoro-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide
• PubChem CID: 123264941
• Molecular Formula: C27H48F2N6O2
• Molecular Weight: 526.72 g/mol
• Exact Mass: 526.38
• IUPAC Name: 3,3-diamino-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)-N-[5-fluoro-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide
• SMILES: NC(N)C(C(=O)NC1CNCC(F)C1N1CCC2(CC1)COC2)C1CC2(CCCC2)CCCC(F)CN1
• InChI: InChI=1S/C27H48F2N6O2/c28-18-4-3-7-26(5-1-2-6-26)12-20(33-13-18)22(24(30)31)25(36)34-21-15-32-14-19(29)23(21)35-10-8-27(9-11-35)16-37-17-27/h18-24,32-33H,1-17,30-31H2,(H,34,36)
• InChIKey: AVXQMBARZIGYEI-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 117.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.72
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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[4.8]tridecan-7-yl)-N-[5-fluoro-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)-N-[5-fluoro-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide (CID 123264941) is 3,3-diamino-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)-N-[5-fluoro-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)-N-[5-fluoro-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)-N-[5-fluoro-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCC(F)C1N1CCC2(CC1)COC2)C1CC2(CCCC2)CCCC(F)CN1.

What is the InChIKey of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)-N-[5-fluoro-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide?

The InChIKey is AVXQMBARZIGYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48F2N6O2/c28-18-4-3-7-26(5-1-2-6-26)12-20(33-13-18)22(24(30)31)25(36)34-21-15-32-14-19(29)23(21)35-10-8-27(9-11-35)16-37-17-27/h18-24,32-33H,1-17,30-31H2,(H,34,36).

What are the key properties of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)-N-[5-fluoro-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide?

3,3-diamino-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)-N-[5-fluoro-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide has a molecular weight of 526.72 g/mol, XLogP of 1.18, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)-N-[5-fluoro-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 123264941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).