2-[(3E,5Z)-7-methoxy-2,7-dimethyl-2H-azocin-4-yl]-6-methyl-6H-cyclohepta[d][1,3]oxazole

C19H22N2O2 — CID 154662572

IUPAC2-[(3E,5Z)-7-methoxy-2,7-dimethyl-2H-azocin-4-yl]-6-methyl-6H-cyclohepta[d][1,3]oxazole
SMILESCOC1(C)/C=C\C(c2nc3c(o2)C=CC(C)C=C3)=C/C(C)/N=C\1
InChIInChI=1S/C19H22N2O2/c1-13-5-7-16-17(8-6-13)23-18(21-16)15-9-10-19(3,22-4)12-20-14(2)11-15/h5-14H,1-4H3/b10-9-,15-11+,20-12-
InChIKeyJWLPAXVJXWUITF-UBSRHDSVSA-N
MW310.40 g/mol
LogP4.17
Rot. Bonds2

About 2-[(3E,5Z)-7-methoxy-2,7-dimethyl-2H-azocin-4-yl]-6-methyl-6H-cyclohepta[d][1,3]oxazole

2-[(3E,5Z)-7-methoxy-2,7-dimethyl-2H-azocin-4-yl]-6-methyl-6H-cyclohepta[d][1,3]oxazole (PubChem CID 154662572) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[(3E,5Z)-7-methoxy-2,7-dimethyl-2H-azocin-4-yl]-6-methyl-6H-cyclohepta[d][1,3]oxazole.

Molecular Properties

Compound Name2-[(3E,5Z)-7-methoxy-2,7-dimethyl-2H-azocin-4-yl]-6-methyl-6H-cyclohepta[d][1,3]oxazole
PubChem CID154662572
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name2-[(3E,5Z)-7-methoxy-2,7-dimethyl-2H-azocin-4-yl]-6-methyl-6H-cyclohepta[d][1,3]oxazole
SMILESCOC1(C)/C=C\C(c2nc3c(o2)C=CC(C)C=C3)=C/C(C)/N=C\1
InChIInChI=1S/C19H22N2O2/c1-13-5-7-16-17(8-6-13)23-18(21-16)15-9-10-19(3,22-4)12-20-14(2)11-15/h5-14H,1-4H3/b10-9-,15-11+,20-12-
InChIKeyJWLPAXVJXWUITF-UBSRHDSVSA-N
XLogP4.17
TPSA47.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-7-methoxy-2,7-dimethyl-2H-azocin-4-yl]-6-methyl-6H-cyclohepta[d][1,3]oxazole?
The IUPAC name of 2-[(3E,5Z)-7-methoxy-2,7-dimethyl-2H-azocin-4-yl]-6-methyl-6H-cyclohepta[d][1,3]oxazole (CID 154662572) is 2-[(3E,5Z)-7-methoxy-2,7-dimethyl-2H-azocin-4-yl]-6-methyl-6H-cyclohepta[d][1,3]oxazole.
What is the SMILES notation for 2-[(3E,5Z)-7-methoxy-2,7-dimethyl-2H-azocin-4-yl]-6-methyl-6H-cyclohepta[d][1,3]oxazole?
The canonical SMILES for 2-[(3E,5Z)-7-methoxy-2,7-dimethyl-2H-azocin-4-yl]-6-methyl-6H-cyclohepta[d][1,3]oxazole is COC1(C)/C=C\C(c2nc3c(o2)C=CC(C)C=C3)=C/C(C)/N=C\1.
What is the InChIKey of 2-[(3E,5Z)-7-methoxy-2,7-dimethyl-2H-azocin-4-yl]-6-methyl-6H-cyclohepta[d][1,3]oxazole?
The InChIKey is JWLPAXVJXWUITF-UBSRHDSVSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-13-5-7-16-17(8-6-13)23-18(21-16)15-9-10-19(3,22-4)12-20-14(2)11-15/h5-14H,1-4H3/b10-9-,15-11+,20-12-.
What are the key properties of 2-[(3E,5Z)-7-methoxy-2,7-dimethyl-2H-azocin-4-yl]-6-methyl-6H-cyclohepta[d][1,3]oxazole?
2-[(3E,5Z)-7-methoxy-2,7-dimethyl-2H-azocin-4-yl]-6-methyl-6H-cyclohepta[d][1,3]oxazole has a molecular weight of 310.40 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-7-methoxy-2,7-dimethyl-2H-azocin-4-yl]-6-methyl-6H-cyclohepta[d][1,3]oxazole is sourced from PubChem (CID 154662572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).