6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(NE)-N-(6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)hydroxylamine

C28H23N3O2 — CID 172941326

IUPAC6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(NE)-N-(6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)hydroxylamine
SMILESO/N=C1\c2ccccc2CCc2cnccc21.O=C1c2ccccc2CCc2cnccc21
InChIInChI=1S/C14H12N2O.C14H11NO/c17-16-14-12-4-2-1-3-10(12)5-6-11-9-15-8-7-13(11)14;16-14-12-4-2-1-3-10(12)5-6-11-9-15-8-7-13(11)14/h1-4,7-9,17H,5-6H2;1-4,7-9H,5-6H2/b16-14+;
InChIKeyZKNJSPAFLLNMLN-BACBYAOASA-N
MW433.51 g/mol
LogP4.82
Rot. Bonds

About 6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(NE)-N-(6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)hydroxylamine

6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(NE)-N-(6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)hydroxylamine (PubChem CID 172941326) has the molecular formula C28H23N3O2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(NE)-N-(6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)hydroxylamine.

Molecular Properties

Compound Name6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(NE)-N-(6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)hydroxylamine
PubChem CID172941326
Molecular FormulaC28H23N3O2
Molecular Weight433.51 g/mol
Exact Mass433.18
IUPAC Name6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(NE)-N-(6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)hydroxylamine
SMILESO/N=C1\c2ccccc2CCc2cnccc21.O=C1c2ccccc2CCc2cnccc21
InChIInChI=1S/C14H12N2O.C14H11NO/c17-16-14-12-4-2-1-3-10(12)5-6-11-9-15-8-7-13(11)14;16-14-12-4-2-1-3-10(12)5-6-11-9-15-8-7-13(11)14/h1-4,7-9,17H,5-6H2;1-4,7-9H,5-6H2/b16-14+;
InChIKeyZKNJSPAFLLNMLN-BACBYAOASA-N
XLogP4.82
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(NE)-N-(6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)hydroxylamine with MolForge

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Related Compounds

5,6-dihydrobenzo[f]isoquinoline
CID 14566470
(NZ)-N-(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)hydroxylamine
CID 87985679
10,11-dihydroindeno[1,2-g]isoquinolin-5-one
CID 158133911
N-(7,8-dihydro-6H-isoquinolin-5-ylidene)hydroxylamine
CID 135742182
9H-indeno[2,1-c]pyridine
CID 597466
N-(5,6-dihydrocyclopenta[c]pyridin-7-ylidene)hydroxylamine
CID 73297438
7,8-dihydro-6H-isoquinolin-5-one;hydrochloride
CID 23157166
(2Z)-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 6159604
6-azatricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,10,12,14-heptaene
CID 167682943
7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-amine;N-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)hydroxylamine
CID 159634952
6-(dimethylamino)-2-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)quinazolin-4-one;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-amine;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-one;N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)hydroxylamine
CID 159332037
10H-anthracen-9-one;1,3-thiazole
CID 70599678

Frequently Asked Questions

What is the IUPAC name of 6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(NE)-N-(6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)hydroxylamine?
The IUPAC name of 6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(NE)-N-(6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)hydroxylamine (CID 172941326) is 6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(NE)-N-(6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)hydroxylamine.
What is the SMILES notation for 6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(NE)-N-(6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)hydroxylamine?
The canonical SMILES for 6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(NE)-N-(6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)hydroxylamine is O/N=C1\c2ccccc2CCc2cnccc21.O=C1c2ccccc2CCc2cnccc21.
What is the InChIKey of 6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(NE)-N-(6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)hydroxylamine?
The InChIKey is ZKNJSPAFLLNMLN-BACBYAOASA-N. The full InChI is InChI=1S/C14H12N2O.C14H11NO/c17-16-14-12-4-2-1-3-10(12)5-6-11-9-15-8-7-13(11)14;16-14-12-4-2-1-3-10(12)5-6-11-9-15-8-7-13(11)14/h1-4,7-9,17H,5-6H2;1-4,7-9H,5-6H2/b16-14+;.
What are the key properties of 6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(NE)-N-(6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)hydroxylamine?
6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(NE)-N-(6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)hydroxylamine has a molecular weight of 433.51 g/mol, XLogP of 4.82, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(NE)-N-(6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)hydroxylamine is sourced from PubChem (CID 172941326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).