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

C23H25N3O4 — CID 174312393

IUPAC2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-methyl-3,1-benzoxazin-4-one
SMILESCOc1ccc(C[C@H](Nc2nc3cccc(C)c3c(=O)o2)C(=O)N2CCCC2)cc1
InChIInChI=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
InChIKeySBHMRYVJUQGJCF-IBGZPJMESA-N
MW407.47 g/mol
LogP3.15
Rot. Bonds6

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 Name2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-methyl-3,1-benzoxazin-4-one
PubChem CID174312393
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-methyl-3,1-benzoxazin-4-one
SMILESCOc1ccc(C[C@H](Nc2nc3cccc(C)c3c(=O)o2)C(=O)N2CCCC2)cc1
InChIInChI=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
InChIKeySBHMRYVJUQGJCF-IBGZPJMESA-N
XLogP3.15
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).