3-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide

C27H37ClN2O5 — CID 137491599

About 3-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide

3-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide (PubChem CID 137491599) has the molecular formula C27H37ClN2O5 and a molecular weight of 505.06 g/mol. Its IUPAC name is 3-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide
• PubChem CID: 137491599
• Molecular Formula: C27H37ClN2O5
• Molecular Weight: 505.06 g/mol
• Exact Mass: 504.24
• IUPAC Name: 3-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide
• SMILES: CNC(=O)CCC1(C)OC1[C@H](C)C1CC(C/C=C/C=C(\C)Cc2ccc(Cl)c(OC)c2)NC(=O)O1
• InChI: InChI=1S/C27H37ClN2O5/c1-17(14-19-10-11-21(28)23(15-19)33-5)8-6-7-9-20-16-22(34-26(32)30-20)18(2)25-27(3,35-25)13-12-24(31)29-4/h6-8,10-11,15,18,20,22,25H,9,12-14,16H2,1-5H3,(H,29,31)(H,30,32)/b7-6+,17-8+/t18-,20?,22?,25?,27?/m1/s1
• InChIKey: FVTOKMLPPIOUTR-VTVDSDETSA-N
• XLogP: 4.97
• TPSA: 89.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.06
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide?

The IUPAC name of 3-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide (CID 137491599) is 3-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide.

What is the SMILES notation for 3-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide?

The canonical SMILES for 3-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide is CNC(=O)CCC1(C)OC1[C@H](C)C1CC(C/C=C/C=C(\C)Cc2ccc(Cl)c(OC)c2)NC(=O)O1.

What is the InChIKey of 3-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide?

The InChIKey is FVTOKMLPPIOUTR-VTVDSDETSA-N. The full InChI is InChI=1S/C27H37ClN2O5/c1-17(14-19-10-11-21(28)23(15-19)33-5)8-6-7-9-20-16-22(34-26(32)30-20)18(2)25-27(3,35-25)13-12-24(31)29-4/h6-8,10-11,15,18,20,22,25H,9,12-14,16H2,1-5H3,(H,29,31)(H,30,32)/b7-6+,17-8+/t18-,20?,22?,25?,27?/m1/s1.

What are the key properties of 3-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide?

3-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide has a molecular weight of 505.06 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide is sourced from PubChem (CID 137491599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).