2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-methyl-3,1-benzoxazin-4-one

C₂₃H₂₅N₃O₄ — CID 174312393

About 2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-methyl-3,1-benzoxazin-4-one

2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-methyl-3,1-benzoxazin-4-one (PubChem CID 174312393) has the molecular formula C₂₃H₂₅N₃O₄ and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-methyl-3,1-benzoxazin-4-one.

Molecular Properties

• Compound Name: 2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-methyl-3,1-benzoxazin-4-one
• PubChem CID: 174312393
• Molecular Formula: C₂₃H₂₅N₃O₄
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.18
• IUPAC Name: 2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-methyl-3,1-benzoxazin-4-one
• SMILES: COc1ccc(C[C@H](Nc2nc3cccc(C)c3c(=O)o2)C(=O)N2CCCC2)cc1
• InChI: InChI=1S/C23H25N3O4/c1-15-6-5-7-18-20(15)22(28)30-23(24-18)25-19(21(27)26-12-3-4-13-26)14-16-8-10-17(29-2)11-9-16/h5-11,19H,3-4,12-14H2,1-2H3,(H,24,25)/t19-/m0/s1
• InChIKey: SBHMRYVJUQGJCF-IBGZPJMESA-N
• XLogP: 3.15
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-methyl-3,1-benzoxazin-4-one?

The IUPAC name of 2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-methyl-3,1-benzoxazin-4-one (CID 174312393) is 2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-methyl-3,1-benzoxazin-4-one.

What is the SMILES notation for 2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-methyl-3,1-benzoxazin-4-one?

The canonical SMILES for 2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-methyl-3,1-benzoxazin-4-one is COc1ccc(C[C@H](Nc2nc3cccc(C)c3c(=O)o2)C(=O)N2CCCC2)cc1.

What is the InChIKey of 2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-methyl-3,1-benzoxazin-4-one?

The InChIKey is SBHMRYVJUQGJCF-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N3O4/c1-15-6-5-7-18-20(15)22(28)30-23(24-18)25-19(21(27)26-12-3-4-13-26)14-16-8-10-17(29-2)11-9-16/h5-11,19H,3-4,12-14H2,1-2H3,(H,24,25)/t19-/m0/s1.

What are the key properties of 2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-methyl-3,1-benzoxazin-4-one?

2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-methyl-3,1-benzoxazin-4-one has a molecular weight of 407.47 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 174312393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174312393 — identifiers, structure, computed properties (public domain)

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