5-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methylamino]-3H-1,3-benzoxazol-2-one

C18H18N2O4 — CID 99834895

IUPAC5-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methylamino]-3H-1,3-benzoxazol-2-one
SMILESCOc1cc(CNc2ccc3oc(=O)[nH]c3c2)c2c(c1)C[C@H](C)O2
InChIInChI=1S/C18H18N2O4/c1-10-5-11-6-14(22-2)7-12(17(11)23-10)9-19-13-3-4-16-15(8-13)20-18(21)24-16/h3-4,6-8,10,19H,5,9H2,1-2H3,(H,20,21)/t10-/m0/s1
InChIKeyYNPTZFGBDFXYRM-JTQLQIEISA-N
MW326.35 g/mol
LogP3.07
Rot. Bonds4

About 5-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methylamino]-3H-1,3-benzoxazol-2-one

5-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methylamino]-3H-1,3-benzoxazol-2-one (PubChem CID 99834895) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 5-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methylamino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methylamino]-3H-1,3-benzoxazol-2-one
PubChem CID99834895
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name5-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methylamino]-3H-1,3-benzoxazol-2-one
SMILESCOc1cc(CNc2ccc3oc(=O)[nH]c3c2)c2c(c1)C[C@H](C)O2
InChIInChI=1S/C18H18N2O4/c1-10-5-11-6-14(22-2)7-12(17(11)23-10)9-19-13-3-4-16-15(8-13)20-18(21)24-16/h3-4,6-8,10,19H,5,9H2,1-2H3,(H,20,21)/t10-/m0/s1
InChIKeyYNPTZFGBDFXYRM-JTQLQIEISA-N
XLogP3.07
TPSA76.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methylamino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methylamino]-3H-1,3-benzoxazol-2-one (CID 99834895) is 5-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methylamino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methylamino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methylamino]-3H-1,3-benzoxazol-2-one is COc1cc(CNc2ccc3oc(=O)[nH]c3c2)c2c(c1)C[C@H](C)O2.
What is the InChIKey of 5-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methylamino]-3H-1,3-benzoxazol-2-one?
The InChIKey is YNPTZFGBDFXYRM-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18N2O4/c1-10-5-11-6-14(22-2)7-12(17(11)23-10)9-19-13-3-4-16-15(8-13)20-18(21)24-16/h3-4,6-8,10,19H,5,9H2,1-2H3,(H,20,21)/t10-/m0/s1.
What are the key properties of 5-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methylamino]-3H-1,3-benzoxazol-2-one?
5-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methylamino]-3H-1,3-benzoxazol-2-one has a molecular weight of 326.35 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methylamino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 99834895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).