12-oxo-10,15-diazapentacyclo[11.6.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,13,16,18-octaene-7-carboxylic acid

C19H12N2O3 — CID 151750210

IUPAC12-oxo-10,15-diazapentacyclo[11.6.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,13,16,18-octaene-7-carboxylic acid
SMILESO=C(O)c1ccc2cc3n(c2c1)CC(=O)c1c[nH]c2cccc-3c12
InChIInChI=1S/C19H12N2O3/c22-17-9-21-15-7-11(19(23)24)5-4-10(15)6-16(21)12-2-1-3-14-18(12)13(17)8-20-14/h1-8,20H,9H2,(H,23,24)
InChIKeyROJJXMCWGSUCOI-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.68
Rot. Bonds1

About 12-oxo-10,15-diazapentacyclo[11.6.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,13,16,18-octaene-7-carboxylic acid

12-oxo-10,15-diazapentacyclo[11.6.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,13,16,18-octaene-7-carboxylic acid (PubChem CID 151750210) has the molecular formula C19H12N2O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is 12-oxo-10,15-diazapentacyclo[11.6.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,13,16,18-octaene-7-carboxylic acid.

Molecular Properties

Compound Name12-oxo-10,15-diazapentacyclo[11.6.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,13,16,18-octaene-7-carboxylic acid
PubChem CID151750210
Molecular FormulaC19H12N2O3
Molecular Weight316.32 g/mol
Exact Mass316.08
IUPAC Name12-oxo-10,15-diazapentacyclo[11.6.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,13,16,18-octaene-7-carboxylic acid
SMILESO=C(O)c1ccc2cc3n(c2c1)CC(=O)c1c[nH]c2cccc-3c12
InChIInChI=1S/C19H12N2O3/c22-17-9-21-15-7-11(19(23)24)5-4-10(15)6-16(21)12-2-1-3-14-18(12)13(17)8-20-14/h1-8,20H,9H2,(H,23,24)
InChIKeyROJJXMCWGSUCOI-UHFFFAOYSA-N
XLogP3.68
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 12-oxo-10,15-diazapentacyclo[11.6.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,13,16,18-octaene-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-oxo-10,15-diazapentacyclo[11.6.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,13,16,18-octaene-7-carboxylic acid?
The IUPAC name of 12-oxo-10,15-diazapentacyclo[11.6.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,13,16,18-octaene-7-carboxylic acid (CID 151750210) is 12-oxo-10,15-diazapentacyclo[11.6.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,13,16,18-octaene-7-carboxylic acid.
What is the SMILES notation for 12-oxo-10,15-diazapentacyclo[11.6.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,13,16,18-octaene-7-carboxylic acid?
The canonical SMILES for 12-oxo-10,15-diazapentacyclo[11.6.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,13,16,18-octaene-7-carboxylic acid is O=C(O)c1ccc2cc3n(c2c1)CC(=O)c1c[nH]c2cccc-3c12.
What is the InChIKey of 12-oxo-10,15-diazapentacyclo[11.6.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,13,16,18-octaene-7-carboxylic acid?
The InChIKey is ROJJXMCWGSUCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O3/c22-17-9-21-15-7-11(19(23)24)5-4-10(15)6-16(21)12-2-1-3-14-18(12)13(17)8-20-14/h1-8,20H,9H2,(H,23,24).
What are the key properties of 12-oxo-10,15-diazapentacyclo[11.6.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,13,16,18-octaene-7-carboxylic acid?
12-oxo-10,15-diazapentacyclo[11.6.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,13,16,18-octaene-7-carboxylic acid has a molecular weight of 316.32 g/mol, XLogP of 3.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxo-10,15-diazapentacyclo[11.6.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,13,16,18-octaene-7-carboxylic acid is sourced from PubChem (CID 151750210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).