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

C17H14N2O3 — CID 176906727

IUPAC6-[[(1S)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
SMILESC[C@H]1c2ccccc2C(=O)N1Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C17H14N2O3/c1-10-12-4-2-3-5-13(12)16(20)19(10)9-11-6-7-14-15(8-11)22-17(21)18-14/h2-8,10H,9H2,1H3,(H,18,21)/t10-/m0/s1
InChIKeyOYSYTRYXLZYQQN-JTQLQIEISA-N
MW294.31 g/mol
LogP2.84
Rot. Bonds2

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

6-[[(1S)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 176906727) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 6-[[(1S)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[[(1S)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
PubChem CID176906727
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name6-[[(1S)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
SMILESC[C@H]1c2ccccc2C(=O)N1Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C17H14N2O3/c1-10-12-4-2-3-5-13(12)16(20)19(10)9-11-6-7-14-15(8-11)22-17(21)18-14/h2-8,10H,9H2,1H3,(H,18,21)/t10-/m0/s1
InChIKeyOYSYTRYXLZYQQN-JTQLQIEISA-N
XLogP2.84
TPSA66.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

6-[(1-cyclopropyl-3-oxo-1H-isoindol-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 176906814
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
6-[[1-[(2-methyl-4-pyridinyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
CID 176907081
6-[[3-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1H-isoindol-1-yl]methyl]pyridine-2-carbonitrile
CID 176906802
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-[[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-benzyl-6-morpholin-4-yl-3-oxo-1H-isoindol-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 177251399
6-(aminomethyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 122164517
6-[(cyclopropylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 82491853
6-[2-(cyclopentylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 82262244
3H-1,3-benzoxazol-2-one;ethane;methane
CID 142031035

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[[(1S)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one (CID 176906727) is 6-[[(1S)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[[(1S)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[[(1S)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one is C[C@H]1c2ccccc2C(=O)N1Cc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[[(1S)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is OYSYTRYXLZYQQN-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14N2O3/c1-10-12-4-2-3-5-13(12)16(20)19(10)9-11-6-7-14-15(8-11)22-17(21)18-14/h2-8,10H,9H2,1H3,(H,18,21)/t10-/m0/s1.
What are the key properties of 6-[[(1S)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one?
6-[[(1S)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 294.31 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 176906727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).