methyl 2-oxo-1-azatetracyclo[6.6.2.04,16.011,15]hexadeca-3,5,7,9,11,13,15-heptaene-3-carboxylate

C17H11NO3 — CID 132564758

IUPACmethyl 2-oxo-1-azatetracyclo[6.6.2.04,16.011,15]hexadeca-3,5,7,9,11,13,15-heptaene-3-carboxylate
SMILESCOC(=O)c1c(=O)n2cccc3ccc4cccc1c4c32
InChIInChI=1S/C17H11NO3/c1-21-17(20)14-12-6-2-4-10-7-8-11-5-3-9-18(16(14)19)15(11)13(10)12/h2-9H,1H3
InChIKeyBIGBHZMGBHULRK-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.83
Rot. Bonds1

About methyl 2-oxo-1-azatetracyclo[6.6.2.04,16.011,15]hexadeca-3,5,7,9,11,13,15-heptaene-3-carboxylate

methyl 2-oxo-1-azatetracyclo[6.6.2.04,16.011,15]hexadeca-3,5,7,9,11,13,15-heptaene-3-carboxylate (PubChem CID 132564758) has the molecular formula C17H11NO3 and a molecular weight of 277.28 g/mol. Its IUPAC name is methyl 2-oxo-1-azatetracyclo[6.6.2.04,16.011,15]hexadeca-3,5,7,9,11,13,15-heptaene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-1-azatetracyclo[6.6.2.04,16.011,15]hexadeca-3,5,7,9,11,13,15-heptaene-3-carboxylate
PubChem CID132564758
Molecular FormulaC17H11NO3
Molecular Weight277.28 g/mol
Exact Mass277.07
IUPAC Namemethyl 2-oxo-1-azatetracyclo[6.6.2.04,16.011,15]hexadeca-3,5,7,9,11,13,15-heptaene-3-carboxylate
SMILESCOC(=O)c1c(=O)n2cccc3ccc4cccc1c4c32
InChIInChI=1S/C17H11NO3/c1-21-17(20)14-12-6-2-4-10-7-8-11-5-3-9-18(16(14)19)15(11)13(10)12/h2-9H,1H3
InChIKeyBIGBHZMGBHULRK-UHFFFAOYSA-N
XLogP2.83
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-1-azatetracyclo[6.6.2.04,16.011,15]hexadeca-3,5,7,9,11,13,15-heptaene-3-carboxylate?
The IUPAC name of methyl 2-oxo-1-azatetracyclo[6.6.2.04,16.011,15]hexadeca-3,5,7,9,11,13,15-heptaene-3-carboxylate (CID 132564758) is methyl 2-oxo-1-azatetracyclo[6.6.2.04,16.011,15]hexadeca-3,5,7,9,11,13,15-heptaene-3-carboxylate.
What is the SMILES notation for methyl 2-oxo-1-azatetracyclo[6.6.2.04,16.011,15]hexadeca-3,5,7,9,11,13,15-heptaene-3-carboxylate?
The canonical SMILES for methyl 2-oxo-1-azatetracyclo[6.6.2.04,16.011,15]hexadeca-3,5,7,9,11,13,15-heptaene-3-carboxylate is COC(=O)c1c(=O)n2cccc3ccc4cccc1c4c32.
What is the InChIKey of methyl 2-oxo-1-azatetracyclo[6.6.2.04,16.011,15]hexadeca-3,5,7,9,11,13,15-heptaene-3-carboxylate?
The InChIKey is BIGBHZMGBHULRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO3/c1-21-17(20)14-12-6-2-4-10-7-8-11-5-3-9-18(16(14)19)15(11)13(10)12/h2-9H,1H3.
What are the key properties of methyl 2-oxo-1-azatetracyclo[6.6.2.04,16.011,15]hexadeca-3,5,7,9,11,13,15-heptaene-3-carboxylate?
methyl 2-oxo-1-azatetracyclo[6.6.2.04,16.011,15]hexadeca-3,5,7,9,11,13,15-heptaene-3-carboxylate has a molecular weight of 277.28 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-1-azatetracyclo[6.6.2.04,16.011,15]hexadeca-3,5,7,9,11,13,15-heptaene-3-carboxylate is sourced from PubChem (CID 132564758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).