3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide

C23H25N5O4 — CID 52516107

About 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide

3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide (PubChem CID 52516107) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide.

Molecular Properties

• Compound Name: 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide
• PubChem CID: 52516107
• Molecular Formula: C23H25N5O4
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.19
• IUPAC Name: 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide
• SMILES: CC(C)[C@@H](NC(=O)CCN1C(=O)[C@@H](C)Oc2ccccc21)c1nc(-c2ccncc2)no1
• InChI: InChI=1S/C23H25N5O4/c1-14(2)20(22-26-21(27-32-22)16-8-11-24-12-9-16)25-19(29)10-13-28-17-6-4-5-7-18(17)31-15(3)23(28)30/h4-9,11-12,14-15,20H,10,13H2,1-3H3,(H,25,29)/t15-,20-/m1/s1
• InChIKey: RHSPHHXAKLMVQA-FOIQADDNSA-N
• XLogP: 3.15
• TPSA: 110.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide?

The IUPAC name of 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide (CID 52516107) is 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide.

What is the SMILES notation for 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide?

The canonical SMILES for 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide is CC(C)[C@@H](NC(=O)CCN1C(=O)[C@@H](C)Oc2ccccc21)c1nc(-c2ccncc2)no1.

What is the InChIKey of 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide?

The InChIKey is RHSPHHXAKLMVQA-FOIQADDNSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-14(2)20(22-26-21(27-32-22)16-8-11-24-12-9-16)25-19(29)10-13-28-17-6-4-5-7-18(17)31-15(3)23(28)30/h4-9,11-12,14-15,20H,10,13H2,1-3H3,(H,25,29)/t15-,20-/m1/s1.

What are the key properties of 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide?

3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide has a molecular weight of 435.48 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide is sourced from PubChem (CID 52516107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).