methyl 19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-10-carboxylate

C20H12N2O3 — CID 8016689

IUPACmethyl 19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-10-carboxylate
SMILESCOC(=O)c1cc2c3ccccc3n3c(=O)c4ccccc4c(n1)c23
InChIInChI=1S/C20H12N2O3/c1-25-20(24)15-10-14-11-6-4-5-9-16(11)22-18(14)17(21-15)12-7-2-3-8-13(12)19(22)23/h2-10H,1H3
InChIKeyKAHZNTHIYZOINF-UHFFFAOYSA-N
MW328.33 g/mol
LogP3.38
Rot. Bonds1

About methyl 19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-10-carboxylate

methyl 19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-10-carboxylate (PubChem CID 8016689) has the molecular formula C20H12N2O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is methyl 19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-10-carboxylate.

Molecular Properties

Compound Namemethyl 19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-10-carboxylate
PubChem CID8016689
Molecular FormulaC20H12N2O3
Molecular Weight328.33 g/mol
Exact Mass328.08
IUPAC Namemethyl 19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-10-carboxylate
SMILESCOC(=O)c1cc2c3ccccc3n3c(=O)c4ccccc4c(n1)c23
InChIInChI=1S/C20H12N2O3/c1-25-20(24)15-10-14-11-6-4-5-9-16(11)22-18(14)17(21-15)12-7-2-3-8-13(12)19(22)23/h2-10H,1H3
InChIKeyKAHZNTHIYZOINF-UHFFFAOYSA-N
XLogP3.38
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-10-carboxylate?
The IUPAC name of methyl 19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-10-carboxylate (CID 8016689) is methyl 19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-10-carboxylate.
What is the SMILES notation for methyl 19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-10-carboxylate?
The canonical SMILES for methyl 19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-10-carboxylate is COC(=O)c1cc2c3ccccc3n3c(=O)c4ccccc4c(n1)c23.
What is the InChIKey of methyl 19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-10-carboxylate?
The InChIKey is KAHZNTHIYZOINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O3/c1-25-20(24)15-10-14-11-6-4-5-9-16(11)22-18(14)17(21-15)12-7-2-3-8-13(12)19(22)23/h2-10H,1H3.
What are the key properties of methyl 19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-10-carboxylate?
methyl 19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-10-carboxylate has a molecular weight of 328.33 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-10-carboxylate is sourced from PubChem (CID 8016689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).