methyl (1S,9R,12S)-11-benzyl-12-methyl-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate

C21H22N2O3 — CID 11727822

IUPACmethyl (1S,9R,12S)-11-benzyl-12-methyl-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
SMILESCOC(=O)N1[C@@H]2Cc3ccccc3[C@H]1[C@H](C)N(Cc1ccccc1)C2=O
InChIInChI=1S/C21H22N2O3/c1-14-19-17-11-7-6-10-16(17)12-18(23(19)21(25)26-2)20(24)22(14)13-15-8-4-3-5-9-15/h3-11,14,18-19H,12-13H2,1-2H3/t14-,18+,19+/m0/s1
InChIKeyDFIAOXUXQRUVKN-GDIGMMSISA-N
MW350.42 g/mol
LogP3.15
Rot. Bonds2

About methyl (1S,9R,12S)-11-benzyl-12-methyl-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate

methyl (1S,9R,12S)-11-benzyl-12-methyl-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate (PubChem CID 11727822) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl (1S,9R,12S)-11-benzyl-12-methyl-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9R,12S)-11-benzyl-12-methyl-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
PubChem CID11727822
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Namemethyl (1S,9R,12S)-11-benzyl-12-methyl-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
SMILESCOC(=O)N1[C@@H]2Cc3ccccc3[C@H]1[C@H](C)N(Cc1ccccc1)C2=O
InChIInChI=1S/C21H22N2O3/c1-14-19-17-11-7-6-10-16(17)12-18(23(19)21(25)26-2)20(24)22(14)13-15-8-4-3-5-9-15/h3-11,14,18-19H,12-13H2,1-2H3/t14-,18+,19+/m0/s1
InChIKeyDFIAOXUXQRUVKN-GDIGMMSISA-N
XLogP3.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S,9R,12S)-11-benzyl-12-methyl-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,9R,12S)-11-benzyl-12-methyl-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
The IUPAC name of methyl (1S,9R,12S)-11-benzyl-12-methyl-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate (CID 11727822) is methyl (1S,9R,12S)-11-benzyl-12-methyl-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate.
What is the SMILES notation for methyl (1S,9R,12S)-11-benzyl-12-methyl-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
The canonical SMILES for methyl (1S,9R,12S)-11-benzyl-12-methyl-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate is COC(=O)N1[C@@H]2Cc3ccccc3[C@H]1[C@H](C)N(Cc1ccccc1)C2=O.
What is the InChIKey of methyl (1S,9R,12S)-11-benzyl-12-methyl-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
The InChIKey is DFIAOXUXQRUVKN-GDIGMMSISA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14-19-17-11-7-6-10-16(17)12-18(23(19)21(25)26-2)20(24)22(14)13-15-8-4-3-5-9-15/h3-11,14,18-19H,12-13H2,1-2H3/t14-,18+,19+/m0/s1.
What are the key properties of methyl (1S,9R,12S)-11-benzyl-12-methyl-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
methyl (1S,9R,12S)-11-benzyl-12-methyl-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9R,12S)-11-benzyl-12-methyl-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate is sourced from PubChem (CID 11727822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).