6-[(2-fluoro-3-iodo-5-morpholin-4-ylphenyl)methyl]-1-[(2S)-1-hydroxy-4-methoxybutan-2-yl]-7-methoxy-4-oxoquinoline-3-carbaldehyde

C27H30FIN2O6 — CID 89202701

About 6-[(2-fluoro-3-iodo-5-morpholin-4-ylphenyl)methyl]-1-[(2S)-1-hydroxy-4-methoxybutan-2-yl]-7-methoxy-4-oxoquinoline-3-carbaldehyde

6-[(2-fluoro-3-iodo-5-morpholin-4-ylphenyl)methyl]-1-[(2S)-1-hydroxy-4-methoxybutan-2-yl]-7-methoxy-4-oxoquinoline-3-carbaldehyde (PubChem CID 89202701) has the molecular formula C27H30FIN2O6 and a molecular weight of 624.45 g/mol. Its IUPAC name is 6-[(2-fluoro-3-iodo-5-morpholin-4-ylphenyl)methyl]-1-[(2S)-1-hydroxy-4-methoxybutan-2-yl]-7-methoxy-4-oxoquinoline-3-carbaldehyde.

Molecular Properties

• Compound Name: 6-[(2-fluoro-3-iodo-5-morpholin-4-ylphenyl)methyl]-1-[(2S)-1-hydroxy-4-methoxybutan-2-yl]-7-methoxy-4-oxoquinoline-3-carbaldehyde
• PubChem CID: 89202701
• Molecular Formula: C27H30FIN2O6
• Molecular Weight: 624.45 g/mol
• Exact Mass: 624.11
• IUPAC Name: 6-[(2-fluoro-3-iodo-5-morpholin-4-ylphenyl)methyl]-1-[(2S)-1-hydroxy-4-methoxybutan-2-yl]-7-methoxy-4-oxoquinoline-3-carbaldehyde
• SMILES: COCC[C@@H](CO)n1cc(C=O)c(=O)c2cc(Cc3cc(N4CCOCC4)cc(I)c3F)c(OC)cc21
• InChI: InChI=1S/C27H30FIN2O6/c1-35-6-3-20(16-33)31-14-19(15-32)27(34)22-11-17(25(36-2)13-24(22)31)9-18-10-21(12-23(29)26(18)28)30-4-7-37-8-5-30/h10-15,20,33H,3-9,16H2,1-2H3/t20-/m0/s1
• InChIKey: AYKQKMWSTXYRIL-FQEVSTJZSA-N
• XLogP: 3.56
• TPSA: 90.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.45
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluoro-3-iodo-5-morpholin-4-ylphenyl)methyl]-1-[(2S)-1-hydroxy-4-methoxybutan-2-yl]-7-methoxy-4-oxoquinoline-3-carbaldehyde?

The IUPAC name of 6-[(2-fluoro-3-iodo-5-morpholin-4-ylphenyl)methyl]-1-[(2S)-1-hydroxy-4-methoxybutan-2-yl]-7-methoxy-4-oxoquinoline-3-carbaldehyde (CID 89202701) is 6-[(2-fluoro-3-iodo-5-morpholin-4-ylphenyl)methyl]-1-[(2S)-1-hydroxy-4-methoxybutan-2-yl]-7-methoxy-4-oxoquinoline-3-carbaldehyde.

What is the SMILES notation for 6-[(2-fluoro-3-iodo-5-morpholin-4-ylphenyl)methyl]-1-[(2S)-1-hydroxy-4-methoxybutan-2-yl]-7-methoxy-4-oxoquinoline-3-carbaldehyde?

The canonical SMILES for 6-[(2-fluoro-3-iodo-5-morpholin-4-ylphenyl)methyl]-1-[(2S)-1-hydroxy-4-methoxybutan-2-yl]-7-methoxy-4-oxoquinoline-3-carbaldehyde is COCC[C@@H](CO)n1cc(C=O)c(=O)c2cc(Cc3cc(N4CCOCC4)cc(I)c3F)c(OC)cc21.

What is the InChIKey of 6-[(2-fluoro-3-iodo-5-morpholin-4-ylphenyl)methyl]-1-[(2S)-1-hydroxy-4-methoxybutan-2-yl]-7-methoxy-4-oxoquinoline-3-carbaldehyde?

The InChIKey is AYKQKMWSTXYRIL-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H30FIN2O6/c1-35-6-3-20(16-33)31-14-19(15-32)27(34)22-11-17(25(36-2)13-24(22)31)9-18-10-21(12-23(29)26(18)28)30-4-7-37-8-5-30/h10-15,20,33H,3-9,16H2,1-2H3/t20-/m0/s1.

What are the key properties of 6-[(2-fluoro-3-iodo-5-morpholin-4-ylphenyl)methyl]-1-[(2S)-1-hydroxy-4-methoxybutan-2-yl]-7-methoxy-4-oxoquinoline-3-carbaldehyde?

6-[(2-fluoro-3-iodo-5-morpholin-4-ylphenyl)methyl]-1-[(2S)-1-hydroxy-4-methoxybutan-2-yl]-7-methoxy-4-oxoquinoline-3-carbaldehyde has a molecular weight of 624.45 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-fluoro-3-iodo-5-morpholin-4-ylphenyl)methyl]-1-[(2S)-1-hydroxy-4-methoxybutan-2-yl]-7-methoxy-4-oxoquinoline-3-carbaldehyde is sourced from PubChem (CID 89202701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).