[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate

C23H20N2O5 — CID 9386097

IUPAC[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)c1
InChIInChI=1S/C23H20N2O5/c1-15(26)17-11-18(24-12-17)23(28)30-14-22(27)25-19-9-5-6-10-21(19)29-13-20(25)16-7-3-2-4-8-16/h2-12,20,24H,13-14H2,1H3/t20-/m0/s1
InChIKeyMIIQTOMNZUSAOS-FQEVSTJZSA-N
MW404.42 g/mol
LogP3.54
Rot. Bonds5

About [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate

[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9386097) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9386097
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)c1
InChIInChI=1S/C23H20N2O5/c1-15(26)17-11-18(24-12-17)23(28)30-14-22(27)25-19-9-5-6-10-21(19)29-13-20(25)16-7-3-2-4-8-16/h2-12,20,24H,13-14H2,1H3/t20-/m0/s1
InChIKeyMIIQTOMNZUSAOS-FQEVSTJZSA-N
XLogP3.54
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl] furan-2-carboxylate
CID 40734673
[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 18287550
4-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]benzamide
CID 18775347
[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 24653693
2-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]benzonitrile
CID 42918249
2-(4-methylpiperidin-1-ium-1-yl)-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9346732
2-cyclopentylsulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40754553
4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperazin-4-ium-2-one
CID 9348524
1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 9344982
2-[(2S)-2-methylpiperidin-1-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 98938846
2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9348724
2-[(4-methoxyphenyl)methyl-methylamino]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9347873

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9386097) is [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1c[nH]c(C(=O)OCC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)c1.
What is the InChIKey of [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is MIIQTOMNZUSAOS-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-15(26)17-11-18(24-12-17)23(28)30-14-22(27)25-19-9-5-6-10-21(19)29-13-20(25)16-7-3-2-4-8-16/h2-12,20,24H,13-14H2,1H3/t20-/m0/s1.
What are the key properties of [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 404.42 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9386097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).