3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide

C28H51FN6O2 — CID 123867125

About 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide (PubChem CID 123867125) has the molecular formula C28H51FN6O2 and a molecular weight of 522.75 g/mol. Its IUPAC name is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide
• PubChem CID: 123867125
• Molecular Formula: C28H51FN6O2
• Molecular Weight: 522.75 g/mol
• Exact Mass: 522.41
• IUPAC Name: 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide
• SMILES: NC(N)C(C(=O)NC1CNCCC1N1CCCC2(COC2)C1)C1CC2(CCCCC2)CCCC(F)CN1
• InChI: InChI=1S/C28H51FN6O2/c29-20-6-4-10-27(8-2-1-3-9-27)14-21(33-15-20)24(25(30)31)26(36)34-22-16-32-12-7-23(22)35-13-5-11-28(17-35)18-37-19-28/h20-25,32-33H,1-19,30-31H2,(H,34,36)
• InChIKey: XHEIBEHIXYGSRP-UHFFFAOYSA-N
• XLogP: 1.63
• 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	522.75
LogP ≤ 5	1.63
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-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide (CID 123867125) is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCCC1N1CCCC2(COC2)C1)C1CC2(CCCCC2)CCCC(F)CN1.

What is the InChIKey of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide?

The InChIKey is XHEIBEHIXYGSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51FN6O2/c29-20-6-4-10-27(8-2-1-3-9-27)14-21(33-15-20)24(25(30)31)26(36)34-22-16-32-12-7-23(22)35-13-5-11-28(17-35)18-37-19-28/h20-25,32-33H,1-19,30-31H2,(H,34,36).

What are the key properties of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide?

3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide has a molecular weight of 522.75 g/mol, XLogP of 1.63, 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-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 123867125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).