7-[(4S)-4-amino-6-azaspiro[2.6]nonan-6-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carbaldehyde

C22H25F2N3O3 — CID 142805109

About 7-[(4S)-4-amino-6-azaspiro[2.6]nonan-6-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carbaldehyde

7-[(4S)-4-amino-6-azaspiro[2.6]nonan-6-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carbaldehyde (PubChem CID 142805109) has the molecular formula C22H25F2N3O3 and a molecular weight of 417.46 g/mol. Its IUPAC name is 7-[(4S)-4-amino-6-azaspiro[2.6]nonan-6-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carbaldehyde.

Molecular Properties

• Compound Name: 7-[(4S)-4-amino-6-azaspiro[2.6]nonan-6-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carbaldehyde
• PubChem CID: 142805109
• Molecular Formula: C22H25F2N3O3
• Molecular Weight: 417.46 g/mol
• Exact Mass: 417.19
• IUPAC Name: 7-[(4S)-4-amino-6-azaspiro[2.6]nonan-6-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carbaldehyde
• SMILES: COc1c(N2CCCC3(CC3)[C@H](N)C2)c(F)cc2c(=O)c(C=O)cn(C3C[C@@H]3F)c12
• InChI: InChI=1S/C22H25F2N3O3/c1-30-21-18-13(20(29)12(11-28)9-27(18)16-8-14(16)23)7-15(24)19(21)26-6-2-3-22(4-5-22)17(25)10-26/h7,9,11,14,16-17H,2-6,8,10,25H2,1H3/t14-,16?,17+/m0/s1
• InChIKey: ORQKBDJYBFWFNB-DRXWIORDSA-N
• XLogP: 2.95
• TPSA: 77.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.46
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(4S)-4-amino-6-azaspiro[2.6]nonan-6-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carbaldehyde?

The IUPAC name of 7-[(4S)-4-amino-6-azaspiro[2.6]nonan-6-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carbaldehyde (CID 142805109) is 7-[(4S)-4-amino-6-azaspiro[2.6]nonan-6-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carbaldehyde.

What is the SMILES notation for 7-[(4S)-4-amino-6-azaspiro[2.6]nonan-6-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carbaldehyde?

The canonical SMILES for 7-[(4S)-4-amino-6-azaspiro[2.6]nonan-6-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carbaldehyde is COc1c(N2CCCC3(CC3)[C@H](N)C2)c(F)cc2c(=O)c(C=O)cn(C3C[C@@H]3F)c12.

What is the InChIKey of 7-[(4S)-4-amino-6-azaspiro[2.6]nonan-6-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carbaldehyde?

The InChIKey is ORQKBDJYBFWFNB-DRXWIORDSA-N. The full InChI is InChI=1S/C22H25F2N3O3/c1-30-21-18-13(20(29)12(11-28)9-27(18)16-8-14(16)23)7-15(24)19(21)26-6-2-3-22(4-5-22)17(25)10-26/h7,9,11,14,16-17H,2-6,8,10,25H2,1H3/t14-,16?,17+/m0/s1.

What are the key properties of 7-[(4S)-4-amino-6-azaspiro[2.6]nonan-6-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carbaldehyde?

7-[(4S)-4-amino-6-azaspiro[2.6]nonan-6-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carbaldehyde has a molecular weight of 417.46 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4S)-4-amino-6-azaspiro[2.6]nonan-6-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carbaldehyde is sourced from PubChem (CID 142805109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).