6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-4-(oxan-4-ylmethyl)-1,4-benzoxazin-3-one

C22H24N2O5 — CID 54387548

IUPAC6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-4-(oxan-4-ylmethyl)-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-n3c(O)c4c(c3O)CCC=C4)cc2N1CC1CCOCC1
InChIInChI=1S/C22H24N2O5/c25-20-13-29-19-6-5-15(11-18(19)23(20)12-14-7-9-28-10-8-14)24-21(26)16-3-1-2-4-17(16)22(24)27/h1,3,5-6,11,14,26-27H,2,4,7-10,12-13H2
InChIKeyVEHRQZFJMULFHK-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.00
Rot. Bonds3

About 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-4-(oxan-4-ylmethyl)-1,4-benzoxazin-3-one

6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-4-(oxan-4-ylmethyl)-1,4-benzoxazin-3-one (PubChem CID 54387548) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-4-(oxan-4-ylmethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-4-(oxan-4-ylmethyl)-1,4-benzoxazin-3-one
PubChem CID54387548
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-4-(oxan-4-ylmethyl)-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-n3c(O)c4c(c3O)CCC=C4)cc2N1CC1CCOCC1
InChIInChI=1S/C22H24N2O5/c25-20-13-29-19-6-5-15(11-18(19)23(20)12-14-7-9-28-10-8-14)24-21(26)16-3-1-2-4-17(16)22(24)27/h1,3,5-6,11,14,26-27H,2,4,7-10,12-13H2
InChIKeyVEHRQZFJMULFHK-UHFFFAOYSA-N
XLogP3.00
TPSA84.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-4-(oxan-4-ylmethyl)-1,4-benzoxazin-3-one with MolForge

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Related Compounds

2-[3-[4-(2-Propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 91051361
6-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 54119898
2-[3-[4-[2-(2,2,2-Trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 91049142
6-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 91086019
1-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propan-2-one
CID 91387489
6-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 123500511
6-(2,5-Dihydroxy-3-prop-1-en-2-ylpyrrol-1-yl)-2,2,7-trifluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 123633996
7-Fluoro-4-methyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one
CID 163842886
6-(4,5,6,7-tetrahydroisoindol-2-yl)-4H-1,4-benzoxazin-3-one
CID 18350429
2-[2-Hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 90739616
2-[3-[4-(2-Cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 90800510
1-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one
CID 90882385

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-4-(oxan-4-ylmethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-4-(oxan-4-ylmethyl)-1,4-benzoxazin-3-one (CID 54387548) is 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-4-(oxan-4-ylmethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-4-(oxan-4-ylmethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-4-(oxan-4-ylmethyl)-1,4-benzoxazin-3-one is O=C1COc2ccc(-n3c(O)c4c(c3O)CCC=C4)cc2N1CC1CCOCC1.
What is the InChIKey of 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-4-(oxan-4-ylmethyl)-1,4-benzoxazin-3-one?
The InChIKey is VEHRQZFJMULFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c25-20-13-29-19-6-5-15(11-18(19)23(20)12-14-7-9-28-10-8-14)24-21(26)16-3-1-2-4-17(16)22(24)27/h1,3,5-6,11,14,26-27H,2,4,7-10,12-13H2.
What are the key properties of 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-4-(oxan-4-ylmethyl)-1,4-benzoxazin-3-one?
6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-4-(oxan-4-ylmethyl)-1,4-benzoxazin-3-one has a molecular weight of 396.44 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-4-(oxan-4-ylmethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 54387548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).