6-azahexacyclo[15.2.1.114,17.01,14.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaene-16,18-dione

C20H15NO2 — CID 126542593

IUPAC6-azahexacyclo[15.2.1.114,17.01,14.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaene-16,18-dione
SMILESO=C1CC23CC14CC2(CC4=O)c1cccnc1-c1ccccc13
InChIInChI=1S/C20H15NO2/c22-15-8-19-10-18(15)11-20(19,9-16(18)23)14-6-3-7-21-17(14)12-4-1-2-5-13(12)19/h1-7H,8-11H2
InChIKeyOKNWYBAFPFAELR-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.96
Rot. Bonds

About 6-azahexacyclo[15.2.1.114,17.01,14.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaene-16,18-dione

6-azahexacyclo[15.2.1.114,17.01,14.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaene-16,18-dione (PubChem CID 126542593) has the molecular formula C20H15NO2 and a molecular weight of 301.34 g/mol. Its IUPAC name is 6-azahexacyclo[15.2.1.114,17.01,14.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaene-16,18-dione.

Molecular Properties

Compound Name6-azahexacyclo[15.2.1.114,17.01,14.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaene-16,18-dione
PubChem CID126542593
Molecular FormulaC20H15NO2
Molecular Weight301.34 g/mol
Exact Mass301.11
IUPAC Name6-azahexacyclo[15.2.1.114,17.01,14.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaene-16,18-dione
SMILESO=C1CC23CC14CC2(CC4=O)c1cccnc1-c1ccccc13
InChIInChI=1S/C20H15NO2/c22-15-8-19-10-18(15)11-20(19,9-16(18)23)14-6-3-7-21-17(14)12-4-1-2-5-13(12)19/h1-7H,8-11H2
InChIKeyOKNWYBAFPFAELR-UHFFFAOYSA-N
XLogP2.96
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-azapentacyclo[12.4.2.01,14.02,7.08,13]icosa-2(7),3,5,8,10,12-hexaene
CID 140892102
spiro[indeno[1,2-b]pyridine-5,3'-pyrrolidine]-2',5'-dione
CID 14075046
5,5-dichloroindeno[1,2-b]pyridine
CID 714437
bis[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4,9-diazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione
CID 158458437
spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,1'-cyclopropane]
CID 100944087
5-(2-phenylphenyl)indeno[1,2-b]pyridin-5-ol
CID 59760565
4,7-phenanthroline-5,6-dione
CID 6764
cyclopenta[b]pyridine-5,7-dione
CID 20617921
CID 138659012
CID 138659012
(1S)-1-methyl-6-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaene
CID 101391435
bis[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;11-methyl-6-azapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione
CID 158350481
4-(5,5-dimethylindeno[1,2-b]pyridin-2-yl)-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 59747241

Frequently Asked Questions

What is the IUPAC name of 6-azahexacyclo[15.2.1.114,17.01,14.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaene-16,18-dione?
The IUPAC name of 6-azahexacyclo[15.2.1.114,17.01,14.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaene-16,18-dione (CID 126542593) is 6-azahexacyclo[15.2.1.114,17.01,14.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaene-16,18-dione.
What is the SMILES notation for 6-azahexacyclo[15.2.1.114,17.01,14.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaene-16,18-dione?
The canonical SMILES for 6-azahexacyclo[15.2.1.114,17.01,14.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaene-16,18-dione is O=C1CC23CC14CC2(CC4=O)c1cccnc1-c1ccccc13.
What is the InChIKey of 6-azahexacyclo[15.2.1.114,17.01,14.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaene-16,18-dione?
The InChIKey is OKNWYBAFPFAELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO2/c22-15-8-19-10-18(15)11-20(19,9-16(18)23)14-6-3-7-21-17(14)12-4-1-2-5-13(12)19/h1-7H,8-11H2.
What are the key properties of 6-azahexacyclo[15.2.1.114,17.01,14.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaene-16,18-dione?
6-azahexacyclo[15.2.1.114,17.01,14.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaene-16,18-dione has a molecular weight of 301.34 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azahexacyclo[15.2.1.114,17.01,14.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaene-16,18-dione is sourced from PubChem (CID 126542593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).