2-[2-fluoro-4-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-2-azaspiro[3.5]nonane-7-carbaldehyde

C32H34FNO3 — CID 170728862

About 2-[2-fluoro-4-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-2-azaspiro[3.5]nonane-7-carbaldehyde

2-[2-fluoro-4-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-2-azaspiro[3.5]nonane-7-carbaldehyde (PubChem CID 170728862) has the molecular formula C32H34FNO3 and a molecular weight of 499.63 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-2-azaspiro[3.5]nonane-7-carbaldehyde.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-2-azaspiro[3.5]nonane-7-carbaldehyde
• PubChem CID: 170728862
• Molecular Formula: C32H34FNO3
• Molecular Weight: 499.63 g/mol
• Exact Mass: 499.25
• IUPAC Name: 2-[2-fluoro-4-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-2-azaspiro[3.5]nonane-7-carbaldehyde
• SMILES: COc1cc(N2CC3(CCC(C=O)CC3)C2)c(F)cc1[C@H]1c2ccc(O)cc2CC[C@H]1c1ccccc1
• InChI: InChI=1S/C32H34FNO3/c1-37-30-17-29(34-19-32(20-34)13-11-21(18-35)12-14-32)28(33)16-27(30)31-25(22-5-3-2-4-6-22)9-7-23-15-24(36)8-10-26(23)31/h2-6,8,10,15-18,21,25,31,36H,7,9,11-14,19-20H2,1H3/t25-,31+/m0/s1
• InChIKey: NCIDJEVWJKPXNJ-VVFBEHOQSA-N
• XLogP: 6.60
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.63
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-2-azaspiro[3.5]nonane-7-carbaldehyde?

The IUPAC name of 2-[2-fluoro-4-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-2-azaspiro[3.5]nonane-7-carbaldehyde (CID 170728862) is 2-[2-fluoro-4-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-2-azaspiro[3.5]nonane-7-carbaldehyde.

What is the SMILES notation for 2-[2-fluoro-4-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-2-azaspiro[3.5]nonane-7-carbaldehyde?

The canonical SMILES for 2-[2-fluoro-4-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-2-azaspiro[3.5]nonane-7-carbaldehyde is COc1cc(N2CC3(CCC(C=O)CC3)C2)c(F)cc1[C@H]1c2ccc(O)cc2CC[C@H]1c1ccccc1.

What is the InChIKey of 2-[2-fluoro-4-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-2-azaspiro[3.5]nonane-7-carbaldehyde?

The InChIKey is NCIDJEVWJKPXNJ-VVFBEHOQSA-N. The full InChI is InChI=1S/C32H34FNO3/c1-37-30-17-29(34-19-32(20-34)13-11-21(18-35)12-14-32)28(33)16-27(30)31-25(22-5-3-2-4-6-22)9-7-23-15-24(36)8-10-26(23)31/h2-6,8,10,15-18,21,25,31,36H,7,9,11-14,19-20H2,1H3/t25-,31+/m0/s1.

What are the key properties of 2-[2-fluoro-4-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-2-azaspiro[3.5]nonane-7-carbaldehyde?

2-[2-fluoro-4-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-2-azaspiro[3.5]nonane-7-carbaldehyde has a molecular weight of 499.63 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-2-azaspiro[3.5]nonane-7-carbaldehyde is sourced from PubChem (CID 170728862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).