6-[[1-[(2-methyl-4-pyridinyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one

C23H19N3O3 — CID 176907081

IUPAC6-[[1-[(2-methyl-4-pyridinyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
SMILESCc1cc(CC2c3ccccc3C(=O)N2Cc2ccc3[nH]c(=O)oc3c2)ccn1
InChIInChI=1S/C23H19N3O3/c1-14-10-15(8-9-24-14)11-20-17-4-2-3-5-18(17)22(27)26(20)13-16-6-7-19-21(12-16)29-23(28)25-19/h2-10,12,20H,11,13H2,1H3,(H,25,28)
InChIKeySNEGUIMZDKZXKS-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.76
Rot. Bonds4

About 6-[[1-[(2-methyl-4-pyridinyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one

6-[[1-[(2-methyl-4-pyridinyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 176907081) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is 6-[[1-[(2-methyl-4-pyridinyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[[1-[(2-methyl-4-pyridinyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
PubChem CID176907081
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name6-[[1-[(2-methyl-4-pyridinyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
SMILESCc1cc(CC2c3ccccc3C(=O)N2Cc2ccc3[nH]c(=O)oc3c2)ccn1
InChIInChI=1S/C23H19N3O3/c1-14-10-15(8-9-24-14)11-20-17-4-2-3-5-18(17)22(27)26(20)13-16-6-7-19-21(12-16)29-23(28)25-19/h2-10,12,20H,11,13H2,1H3,(H,25,28)
InChIKeySNEGUIMZDKZXKS-UHFFFAOYSA-N
XLogP3.76
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[[1-[(2-methyl-4-pyridinyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

6-[[(1S)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
CID 176906727
2-[[(1R)-3-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1H-isoindol-1-yl]methyl]pyridine-3-carbonitrile
CID 176906669
6-[[3-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1H-isoindol-1-yl]methyl]pyridine-2-carbonitrile
CID 176906802
6-[[7-[(2-methylphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3H-1,3-benzoxazol-2-one
CID 176907250
6-[(1-cyclopropyl-3-oxo-1H-isoindol-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 176906814
6-[(1-benzyl-6-morpholin-4-yl-3-oxo-1H-isoindol-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 177251399
N-[1-methyl-3-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1H-isoindol-5-yl]benzenesulfonamide
CID 176906776
N-[3-methyl-1-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3H-isoindol-5-yl]methanesulfonamide
CID 176906825
2-(2H-benzotriazol-5-ylmethyl)-3-[(5-chloro-2-methyltriazol-4-yl)methyl]-3H-isoindol-1-one
CID 176906967
6-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,3-benzoxazol-2-one
CID 22163814
6-[[1-[(2-fluorophenyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
CID 176906653
2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3H-isoindol-1-one
CID 176907094

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(2-methyl-4-pyridinyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[[1-[(2-methyl-4-pyridinyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one (CID 176907081) is 6-[[1-[(2-methyl-4-pyridinyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[[1-[(2-methyl-4-pyridinyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[[1-[(2-methyl-4-pyridinyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one is Cc1cc(CC2c3ccccc3C(=O)N2Cc2ccc3[nH]c(=O)oc3c2)ccn1.
What is the InChIKey of 6-[[1-[(2-methyl-4-pyridinyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is SNEGUIMZDKZXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3/c1-14-10-15(8-9-24-14)11-20-17-4-2-3-5-18(17)22(27)26(20)13-16-6-7-19-21(12-16)29-23(28)25-19/h2-10,12,20H,11,13H2,1H3,(H,25,28).
What are the key properties of 6-[[1-[(2-methyl-4-pyridinyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one?
6-[[1-[(2-methyl-4-pyridinyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 385.42 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[(2-methyl-4-pyridinyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 176907081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).