[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

C21H25N3O3 — CID 56892693

IUPAC[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCOc1ccccc1[C@H]1CN(C(=O)c2ocnc2C)[C@@H]2C3CCN(CC3)[C@H]12
InChIInChI=1S/C21H25N3O3/c1-13-20(27-12-22-13)21(25)24-11-16(15-5-3-4-6-17(15)26-2)19-18(24)14-7-9-23(19)10-8-14/h3-6,12,14,16,18-19H,7-11H2,1-2H3/t16-,18-,19-/m1/s1
InChIKeyHWVMYYOEXHCGIA-BHIYHBOVSA-N
MW367.45 g/mol
LogP2.69
Rot. Bonds3

About [(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (PubChem CID 56892693) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is [(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
PubChem CID56892693
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCOc1ccccc1[C@H]1CN(C(=O)c2ocnc2C)[C@@H]2C3CCN(CC3)[C@H]12
InChIInChI=1S/C21H25N3O3/c1-13-20(27-12-22-13)21(25)24-11-16(15-5-3-4-6-17(15)26-2)19-18(24)14-7-9-23(19)10-8-14/h3-6,12,14,16,18-19H,7-11H2,1-2H3/t16-,18-,19-/m1/s1
InChIKeyHWVMYYOEXHCGIA-BHIYHBOVSA-N
XLogP2.69
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (CID 56892693) is [(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is COc1ccccc1[C@H]1CN(C(=O)c2ocnc2C)[C@@H]2C3CCN(CC3)[C@H]12.
What is the InChIKey of [(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The InChIKey is HWVMYYOEXHCGIA-BHIYHBOVSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-13-20(27-12-22-13)21(25)24-11-16(15-5-3-4-6-17(15)26-2)19-18(24)14-7-9-23(19)10-8-14/h3-6,12,14,16,18-19H,7-11H2,1-2H3/t16-,18-,19-/m1/s1.
What are the key properties of [(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone has a molecular weight of 367.45 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 56892693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).