N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide

C21H23N3O5 — CID 171907768

About N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide

N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide (PubChem CID 171907768) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide.

Molecular Properties

• Compound Name: N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
• PubChem CID: 171907768
• Molecular Formula: C21H23N3O5
• Molecular Weight: 397.43 g/mol
• Exact Mass: 397.16
• IUPAC Name: N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
• SMILES: Cc1noc(CN(C)C(=O)C(C)Oc2ccc3c4c(c(=O)oc3c2)CCCC4)n1
• InChI: InChI=1S/C21H23N3O5/c1-12(20(25)24(3)11-19-22-13(2)23-29-19)27-14-8-9-16-15-6-4-5-7-17(15)21(26)28-18(16)10-14/h8-10,12H,4-7,11H2,1-3H3
• InChIKey: LLSGDHXMYSWWPF-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 98.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.43
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide?

The IUPAC name of N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide (CID 171907768) is N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide.

What is the SMILES notation for N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide?

The canonical SMILES for N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide is Cc1noc(CN(C)C(=O)C(C)Oc2ccc3c4c(c(=O)oc3c2)CCCC4)n1.

What is the InChIKey of N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide?

The InChIKey is LLSGDHXMYSWWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-12(20(25)24(3)11-19-22-13(2)23-29-19)27-14-8-9-16-15-6-4-5-7-17(15)21(26)28-18(16)10-14/h8-10,12H,4-7,11H2,1-3H3.

What are the key properties of N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide?

N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide has a molecular weight of 397.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide is sourced from PubChem (CID 171907768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).