7-[2-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonane-2-carbaldehyde

C31H32FNO4 — CID 170728593

About 7-[2-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonane-2-carbaldehyde

7-[2-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonane-2-carbaldehyde (PubChem CID 170728593) has the molecular formula C31H32FNO4 and a molecular weight of 501.60 g/mol. Its IUPAC name is 7-[2-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonane-2-carbaldehyde.

Molecular Properties

• Compound Name: 7-[2-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonane-2-carbaldehyde
• PubChem CID: 170728593
• Molecular Formula: C31H32FNO4
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.23
• IUPAC Name: 7-[2-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonane-2-carbaldehyde
• SMILES: COc1cc(N2CCC3(CC2)CC(C=O)C3)c(F)cc1[C@@H]1c2ccc(O)cc2OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C31H32FNO4/c1-36-28-15-27(33-11-9-31(10-12-33)16-20(17-31)18-34)26(32)14-24(28)30-23-8-7-22(35)13-29(23)37-19-25(30)21-5-3-2-4-6-21/h2-8,13-15,18,20,25,30,35H,9-12,16-17,19H2,1H3/t25-,30+/m1/s1
• InChIKey: YFUGTLYMAHSJGB-RNAHPLFWSA-N
• XLogP: 6.04
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonane-2-carbaldehyde?

The IUPAC name of 7-[2-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonane-2-carbaldehyde (CID 170728593) is 7-[2-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonane-2-carbaldehyde.

What is the SMILES notation for 7-[2-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonane-2-carbaldehyde?

The canonical SMILES for 7-[2-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonane-2-carbaldehyde is COc1cc(N2CCC3(CC2)CC(C=O)C3)c(F)cc1[C@@H]1c2ccc(O)cc2OC[C@@H]1c1ccccc1.

What is the InChIKey of 7-[2-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonane-2-carbaldehyde?

The InChIKey is YFUGTLYMAHSJGB-RNAHPLFWSA-N. The full InChI is InChI=1S/C31H32FNO4/c1-36-28-15-27(33-11-9-31(10-12-33)16-20(17-31)18-34)26(32)14-24(28)30-23-8-7-22(35)13-29(23)37-19-25(30)21-5-3-2-4-6-21/h2-8,13-15,18,20,25,30,35H,9-12,16-17,19H2,1H3/t25-,30+/m1/s1.

What are the key properties of 7-[2-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonane-2-carbaldehyde?

7-[2-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonane-2-carbaldehyde has a molecular weight of 501.60 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonane-2-carbaldehyde is sourced from PubChem (CID 170728593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).