benzyl 10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylate

C19H18N2O3 — CID 24772644

IUPACbenzyl 10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylate
SMILESO=C1NCC2c3c(cccc31)CCN2C(=O)OCc1ccccc1
InChIInChI=1S/C19H18N2O3/c22-18-15-8-4-7-14-9-10-21(16(11-20-18)17(14)15)19(23)24-12-13-5-2-1-3-6-13/h1-8,16H,9-12H2,(H,20,22)
InChIKeyDTGYQLDLIIBHHF-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.67
Rot. Bonds2

About benzyl 10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylate

benzyl 10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylate (PubChem CID 24772644) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is benzyl 10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylate
PubChem CID24772644
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Namebenzyl 10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylate
SMILESO=C1NCC2c3c(cccc31)CCN2C(=O)OCc1ccccc1
InChIInChI=1S/C19H18N2O3/c22-18-15-8-4-7-14-9-10-21(16(11-20-18)17(14)15)19(23)24-12-13-5-2-1-3-6-13/h1-8,16H,9-12H2,(H,20,22)
InChIKeyDTGYQLDLIIBHHF-UHFFFAOYSA-N
XLogP2.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl 10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylate?
The IUPAC name of benzyl 10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylate (CID 24772644) is benzyl 10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylate.
What is the SMILES notation for benzyl 10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylate?
The canonical SMILES for benzyl 10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylate is O=C1NCC2c3c(cccc31)CCN2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylate?
The InChIKey is DTGYQLDLIIBHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c22-18-15-8-4-7-14-9-10-21(16(11-20-18)17(14)15)19(23)24-12-13-5-2-1-3-6-13/h1-8,16H,9-12H2,(H,20,22).
What are the key properties of benzyl 10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylate?
benzyl 10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylate is sourced from PubChem (CID 24772644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).