9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene-4-carboxylic acid

C19H16N2O3 — CID 11726954

IUPAC9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene-4-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)c1c3c(cc4c1n2C(=O)CC4)CNCC3
InChIInChI=1S/C19H16N2O3/c22-16-4-2-10-7-12-9-20-6-5-13(12)17-14-8-11(19(23)24)1-3-15(14)21(16)18(10)17/h1,3,7-8,20H,2,4-6,9H2,(H,23,24)
InChIKeyIFJIIFSMZCOESI-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.72
Rot. Bonds1

About 9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene-4-carboxylic acid

9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene-4-carboxylic acid (PubChem CID 11726954) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene-4-carboxylic acid.

Molecular Properties

Compound Name9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene-4-carboxylic acid
PubChem CID11726954
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene-4-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)c1c3c(cc4c1n2C(=O)CC4)CNCC3
InChIInChI=1S/C19H16N2O3/c22-16-4-2-10-7-12-9-20-6-5-13(12)17-14-8-11(19(23)24)1-3-15(14)21(16)18(10)17/h1,3,7-8,20H,2,4-6,9H2,(H,23,24)
InChIKeyIFJIIFSMZCOESI-UHFFFAOYSA-N
XLogP2.72
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene-4-carboxylic acid?
The IUPAC name of 9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene-4-carboxylic acid (CID 11726954) is 9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene-4-carboxylic acid.
What is the SMILES notation for 9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene-4-carboxylic acid?
The canonical SMILES for 9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene-4-carboxylic acid is O=C(O)c1ccc2c(c1)c1c3c(cc4c1n2C(=O)CC4)CNCC3.
What is the InChIKey of 9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene-4-carboxylic acid?
The InChIKey is IFJIIFSMZCOESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c22-16-4-2-10-7-12-9-20-6-5-13(12)17-14-8-11(19(23)24)1-3-15(14)21(16)18(10)17/h1,3,7-8,20H,2,4-6,9H2,(H,23,24).
What are the key properties of 9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene-4-carboxylic acid?
9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene-4-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of 2.72, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene-4-carboxylic acid is sourced from PubChem (CID 11726954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).