methyl 2-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)acetate

C22H22N2O3 — CID 56741039

IUPACmethyl 2-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)acetate
SMILESCOC(=O)CN1CCc2onc(C(c3ccccc3)c3ccccc3)c2C1
InChIInChI=1S/C22H22N2O3/c1-26-20(25)15-24-13-12-19-18(14-24)22(23-27-19)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,21H,12-15H2,1H3
InChIKeyZSSYHTRHAFHMNL-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.39
Rot. Bonds5

About methyl 2-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)acetate

methyl 2-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)acetate (PubChem CID 56741039) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 2-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)acetate
PubChem CID56741039
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Namemethyl 2-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)acetate
SMILESCOC(=O)CN1CCc2onc(C(c3ccccc3)c3ccccc3)c2C1
InChIInChI=1S/C22H22N2O3/c1-26-20(25)15-24-13-12-19-18(14-24)22(23-27-19)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,21H,12-15H2,1H3
InChIKeyZSSYHTRHAFHMNL-UHFFFAOYSA-N
XLogP3.39
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)acetate with MolForge

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Related Compounds

2-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-N-methyl-N-propan-2-ylacetamide
CID 56753169
3-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-N-propan-2-ylpropanamide
CID 56751972
1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)ethanone
CID 56747001
2-amino-1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)ethanone
CID 56751609
(2S)-2-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)propanamide
CID 95221794
1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-pyrazol-1-ylethanone
CID 29209508
3-benzhydryl-5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 45239748
3-benzhydryl-5-[(1,5-dimethylpyrazol-4-yl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 42507660
methyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate
CID 63152884
N-benzhydryl-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 69445488
(2R)-2-methoxy-2-phenyl-1-(3-phenyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)ethanone
CID 29022575
2-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetic acid
CID 56751638

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)acetate?
The IUPAC name of methyl 2-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)acetate (CID 56741039) is methyl 2-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)acetate.
What is the SMILES notation for methyl 2-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)acetate?
The canonical SMILES for methyl 2-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)acetate is COC(=O)CN1CCc2onc(C(c3ccccc3)c3ccccc3)c2C1.
What is the InChIKey of methyl 2-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)acetate?
The InChIKey is ZSSYHTRHAFHMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-26-20(25)15-24-13-12-19-18(14-24)22(23-27-19)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,21H,12-15H2,1H3.
What are the key properties of methyl 2-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)acetate?
methyl 2-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)acetate has a molecular weight of 362.43 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)acetate is sourced from PubChem (CID 56741039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).