3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[(3S)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide

C27H49FN6O2 — CID 138645862

About 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[(3S)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[(3S)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide (PubChem CID 138645862) has the molecular formula C27H49FN6O2 and a molecular weight of 508.73 g/mol. Its IUPAC name is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[(3S)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[(3S)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide
• PubChem CID: 138645862
• Molecular Formula: C27H49FN6O2
• Molecular Weight: 508.73 g/mol
• Exact Mass: 508.39
• IUPAC Name: 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[(3S)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide
• SMILES: NC(N)C(C(=O)N[C@H]1CNCCC1N1CCC2(CC1)COC2)C1CC2(CCCCC2)CCC(F)CN1
• InChI: InChI=1S/C27H49FN6O2/c28-19-4-8-26(6-2-1-3-7-26)14-20(32-15-19)23(24(29)30)25(35)33-21-16-31-11-5-22(21)34-12-9-27(10-13-34)17-36-18-27/h19-24,31-32H,1-18,29-30H2,(H,33,35)/t19?,20?,21-,22?,23?/m0/s1
• InChIKey: SPFQGDNPJUGAAU-AYXRGOPHSA-N
• XLogP: 1.24
• TPSA: 117.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.73
LogP ≤ 5	1.24
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[5.7]tridecan-8-yl)-N-[(3S)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[(3S)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide (CID 138645862) is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[(3S)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[(3S)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[(3S)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide is NC(N)C(C(=O)N[C@H]1CNCCC1N1CCC2(CC1)COC2)C1CC2(CCCCC2)CCC(F)CN1.

What is the InChIKey of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[(3S)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide?

The InChIKey is SPFQGDNPJUGAAU-AYXRGOPHSA-N. The full InChI is InChI=1S/C27H49FN6O2/c28-19-4-8-26(6-2-1-3-7-26)14-20(32-15-19)23(24(29)30)25(35)33-21-16-31-11-5-22(21)34-12-9-27(10-13-34)17-36-18-27/h19-24,31-32H,1-18,29-30H2,(H,33,35)/t19?,20?,21-,22?,23?/m0/s1.

What are the key properties of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[(3S)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide?

3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[(3S)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide has a molecular weight of 508.73 g/mol, XLogP of 1.24, 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[5.7]tridecan-8-yl)-N-[(3S)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 138645862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).