1-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

C22H22N2O5 — CID 119136794

IUPAC1-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
SMILESO=C(CN1C(=O)COc2ccccc21)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C22H22N2O5/c25-19(14-24-17-8-4-5-9-18(17)29-15-20(24)26)23-12-10-22(11-13-23,21(27)28)16-6-2-1-3-7-16/h1-9H,10-15H2,(H,27,28)
InChIKeyPQOCIVLKOMTMHI-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.06
Rot. Bonds4

About 1-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

1-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 119136794) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID119136794
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name1-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
SMILESO=C(CN1C(=O)COc2ccccc21)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C22H22N2O5/c25-19(14-24-17-8-4-5-9-18(17)29-15-20(24)26)23-12-10-22(11-13-23,21(27)28)16-6-2-1-3-7-16/h1-9H,10-15H2,(H,27,28)
InChIKeyPQOCIVLKOMTMHI-UHFFFAOYSA-N
XLogP2.06
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 120809461
4-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 20968282
4-(2-oxo-2-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylethyl)-1,4-benzoxazin-3-one
CID 53025825
4-[2-oxo-2-[4-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]piperidin-1-yl]ethyl]-1,4-benzoxazin-3-one
CID 74228595
1-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120538712
5-(2-morpholin-4-yl-2-oxoethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 18105390
1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 75405301
4-(3-oxo-3-piperidin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 5018828
4-[2-[4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 23821824
4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 39163207
2-[methyl-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid
CID 119137153
3-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122003665

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid (CID 119136794) is 1-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid is O=C(CN1C(=O)COc2ccccc21)N1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 1-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is PQOCIVLKOMTMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c25-19(14-24-17-8-4-5-9-18(17)29-15-20(24)26)23-12-10-22(11-13-23,21(27)28)16-6-2-1-3-7-16/h1-9H,10-15H2,(H,27,28).
What are the key properties of 1-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid?
1-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 394.43 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 119136794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).