6-(2-butyl-1-hydroxy-3-oxoisoindol-1-yl)-4H-1,4-benzoxazin-3-one

C20H20N2O4 — CID 11696029

IUPAC6-(2-butyl-1-hydroxy-3-oxoisoindol-1-yl)-4H-1,4-benzoxazin-3-one
SMILESCCCCN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C20H20N2O4/c1-2-3-10-22-19(24)14-6-4-5-7-15(14)20(22,25)13-8-9-17-16(11-13)21-18(23)12-26-17/h4-9,11,25H,2-3,10,12H2,1H3,(H,21,23)
InChIKeyPDJBXTTYRLDGSW-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.47
Rot. Bonds4

About 6-(2-butyl-1-hydroxy-3-oxoisoindol-1-yl)-4H-1,4-benzoxazin-3-one

6-(2-butyl-1-hydroxy-3-oxoisoindol-1-yl)-4H-1,4-benzoxazin-3-one (PubChem CID 11696029) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 6-(2-butyl-1-hydroxy-3-oxoisoindol-1-yl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-butyl-1-hydroxy-3-oxoisoindol-1-yl)-4H-1,4-benzoxazin-3-one
PubChem CID11696029
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name6-(2-butyl-1-hydroxy-3-oxoisoindol-1-yl)-4H-1,4-benzoxazin-3-one
SMILESCCCCN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C20H20N2O4/c1-2-3-10-22-19(24)14-6-4-5-7-15(14)20(22,25)13-8-9-17-16(11-13)21-18(23)12-26-17/h4-9,11,25H,2-3,10,12H2,1H3,(H,21,23)
InChIKeyPDJBXTTYRLDGSW-UHFFFAOYSA-N
XLogP2.47
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide
CID 135567452
6-(3-(4-(Chroman-8-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 25069016
6-(4-(4-(Chroman-8-yl)piperazin-1-yl)butoxy)isoindolin-1-one
CID 25069181
N-((1S,2R)-1-hydroxy-1-(o-tolyl)pentan-2-yl)-2-oxo-2,3-dihydrobenzo[d]oxazole-5-carboxamide
CID 155883046
6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 84429708
N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 118599779
6-[2-(4-propanoylphenoxy)acetyl]-4H-1,4-benzoxazin-3-one
CID 2515869
4-Cyanomethyl-2,2-dimethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylic acid (2-methoxy-phenyl)-amide
CID 3222969
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 4140169
6-Amino-3-hydroxy-2-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-3-phenyl-2,3-dihydro-isoindol-1-one
CID 10527868
2-(3-Oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-carbonyl)benzoic acid
CID 1717460
N-[(4-tert-butylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 5295551

Frequently Asked Questions

What is the IUPAC name of 6-(2-butyl-1-hydroxy-3-oxoisoindol-1-yl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-butyl-1-hydroxy-3-oxoisoindol-1-yl)-4H-1,4-benzoxazin-3-one (CID 11696029) is 6-(2-butyl-1-hydroxy-3-oxoisoindol-1-yl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-butyl-1-hydroxy-3-oxoisoindol-1-yl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-butyl-1-hydroxy-3-oxoisoindol-1-yl)-4H-1,4-benzoxazin-3-one is CCCCN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(2-butyl-1-hydroxy-3-oxoisoindol-1-yl)-4H-1,4-benzoxazin-3-one?
The InChIKey is PDJBXTTYRLDGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-2-3-10-22-19(24)14-6-4-5-7-15(14)20(22,25)13-8-9-17-16(11-13)21-18(23)12-26-17/h4-9,11,25H,2-3,10,12H2,1H3,(H,21,23).
What are the key properties of 6-(2-butyl-1-hydroxy-3-oxoisoindol-1-yl)-4H-1,4-benzoxazin-3-one?
6-(2-butyl-1-hydroxy-3-oxoisoindol-1-yl)-4H-1,4-benzoxazin-3-one has a molecular weight of 352.39 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-butyl-1-hydroxy-3-oxoisoindol-1-yl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 11696029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).