[1-iodo-3-[3-methoxy-2-methyl-5-[(2E,4E)-2-methyl-6-[6-[(1R)-1-(oxiran-2-yl)ethyl]-2-oxo-1,3-oxazinan-4-yl]hexa-2,4-dienyl]anilino]-3-oxopropyl] formate

C27H35IN2O7 — CID 166823601

About [1-iodo-3-[3-methoxy-2-methyl-5-[(2E,4E)-2-methyl-6-[6-[(1R)-1-(oxiran-2-yl)ethyl]-2-oxo-1,3-oxazinan-4-yl]hexa-2,4-dienyl]anilino]-3-oxopropyl] formate

[1-iodo-3-[3-methoxy-2-methyl-5-[(2E,4E)-2-methyl-6-[6-[(1R)-1-(oxiran-2-yl)ethyl]-2-oxo-1,3-oxazinan-4-yl]hexa-2,4-dienyl]anilino]-3-oxopropyl] formate (PubChem CID 166823601) has the molecular formula C27H35IN2O7 and a molecular weight of 626.49 g/mol. Its IUPAC name is [1-iodo-3-[3-methoxy-2-methyl-5-[(2E,4E)-2-methyl-6-[6-[(1R)-1-(oxiran-2-yl)ethyl]-2-oxo-1,3-oxazinan-4-yl]hexa-2,4-dienyl]anilino]-3-oxopropyl] formate.

Molecular Properties

• Compound Name: [1-iodo-3-[3-methoxy-2-methyl-5-[(2E,4E)-2-methyl-6-[6-[(1R)-1-(oxiran-2-yl)ethyl]-2-oxo-1,3-oxazinan-4-yl]hexa-2,4-dienyl]anilino]-3-oxopropyl] formate
• PubChem CID: 166823601
• Molecular Formula: C27H35IN2O7
• Molecular Weight: 626.49 g/mol
• Exact Mass: 626.15
• IUPAC Name: [1-iodo-3-[3-methoxy-2-methyl-5-[(2E,4E)-2-methyl-6-[6-[(1R)-1-(oxiran-2-yl)ethyl]-2-oxo-1,3-oxazinan-4-yl]hexa-2,4-dienyl]anilino]-3-oxopropyl] formate
• SMILES: COc1cc(C/C(C)=C/C=C/CC2CC([C@@H](C)C3CO3)OC(=O)N2)cc(NC(=O)CC(I)OC=O)c1C
• InChI: InChI=1S/C27H35IN2O7/c1-16(7-5-6-8-20-12-23(37-27(33)29-20)18(3)24-14-35-24)9-19-10-21(17(2)22(11-19)34-4)30-26(32)13-25(28)36-15-31/h5-7,10-11,15,18,20,23-25H,8-9,12-14H2,1-4H3,(H,29,33)(H,30,32)/b6-5+,16-7+/t18-,20?,23?,24?,25?/m1/s1
• InChIKey: FQRHVZQWRWENGS-ZNFGYVCNSA-N
• XLogP: 4.60
• TPSA: 115.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.49
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-iodo-3-[3-methoxy-2-methyl-5-[(2E,4E)-2-methyl-6-[6-[(1R)-1-(oxiran-2-yl)ethyl]-2-oxo-1,3-oxazinan-4-yl]hexa-2,4-dienyl]anilino]-3-oxopropyl] formate?

The IUPAC name of [1-iodo-3-[3-methoxy-2-methyl-5-[(2E,4E)-2-methyl-6-[6-[(1R)-1-(oxiran-2-yl)ethyl]-2-oxo-1,3-oxazinan-4-yl]hexa-2,4-dienyl]anilino]-3-oxopropyl] formate (CID 166823601) is [1-iodo-3-[3-methoxy-2-methyl-5-[(2E,4E)-2-methyl-6-[6-[(1R)-1-(oxiran-2-yl)ethyl]-2-oxo-1,3-oxazinan-4-yl]hexa-2,4-dienyl]anilino]-3-oxopropyl] formate.

What is the SMILES notation for [1-iodo-3-[3-methoxy-2-methyl-5-[(2E,4E)-2-methyl-6-[6-[(1R)-1-(oxiran-2-yl)ethyl]-2-oxo-1,3-oxazinan-4-yl]hexa-2,4-dienyl]anilino]-3-oxopropyl] formate?

The canonical SMILES for [1-iodo-3-[3-methoxy-2-methyl-5-[(2E,4E)-2-methyl-6-[6-[(1R)-1-(oxiran-2-yl)ethyl]-2-oxo-1,3-oxazinan-4-yl]hexa-2,4-dienyl]anilino]-3-oxopropyl] formate is COc1cc(C/C(C)=C/C=C/CC2CC([C@@H](C)C3CO3)OC(=O)N2)cc(NC(=O)CC(I)OC=O)c1C.

What is the InChIKey of [1-iodo-3-[3-methoxy-2-methyl-5-[(2E,4E)-2-methyl-6-[6-[(1R)-1-(oxiran-2-yl)ethyl]-2-oxo-1,3-oxazinan-4-yl]hexa-2,4-dienyl]anilino]-3-oxopropyl] formate?

The InChIKey is FQRHVZQWRWENGS-ZNFGYVCNSA-N. The full InChI is InChI=1S/C27H35IN2O7/c1-16(7-5-6-8-20-12-23(37-27(33)29-20)18(3)24-14-35-24)9-19-10-21(17(2)22(11-19)34-4)30-26(32)13-25(28)36-15-31/h5-7,10-11,15,18,20,23-25H,8-9,12-14H2,1-4H3,(H,29,33)(H,30,32)/b6-5+,16-7+/t18-,20?,23?,24?,25?/m1/s1.

What are the key properties of [1-iodo-3-[3-methoxy-2-methyl-5-[(2E,4E)-2-methyl-6-[6-[(1R)-1-(oxiran-2-yl)ethyl]-2-oxo-1,3-oxazinan-4-yl]hexa-2,4-dienyl]anilino]-3-oxopropyl] formate?

[1-iodo-3-[3-methoxy-2-methyl-5-[(2E,4E)-2-methyl-6-[6-[(1R)-1-(oxiran-2-yl)ethyl]-2-oxo-1,3-oxazinan-4-yl]hexa-2,4-dienyl]anilino]-3-oxopropyl] formate has a molecular weight of 626.49 g/mol, XLogP of 4.60, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-iodo-3-[3-methoxy-2-methyl-5-[(2E,4E)-2-methyl-6-[6-[(1R)-1-(oxiran-2-yl)ethyl]-2-oxo-1,3-oxazinan-4-yl]hexa-2,4-dienyl]anilino]-3-oxopropyl] formate is sourced from PubChem (CID 166823601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).