6'-iminospiro[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-4,3'-cyclohexa-1,4-diene]-2-one

C17H16N2O — CID 102139843

IUPAC6'-iminospiro[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-4,3'-cyclohexa-1,4-diene]-2-one
SMILES[H]N=C1C=CC2(C=C1)CC(=O)N1CCCc3cccc2c31
InChIInChI=1S/C17H16N2O/c18-13-6-8-17(9-7-13)11-15(20)19-10-2-4-12-3-1-5-14(17)16(12)19/h1,3,5-9,18H,2,4,10-11H2/b18-13-
InChIKeyMZFHVBFXFMPBPO-AQTBWJFISA-N
MW264.33 g/mol
LogP2.75
Rot. Bonds

About 6'-iminospiro[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-4,3'-cyclohexa-1,4-diene]-2-one

6'-iminospiro[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-4,3'-cyclohexa-1,4-diene]-2-one (PubChem CID 102139843) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 6'-iminospiro[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-4,3'-cyclohexa-1,4-diene]-2-one.

Molecular Properties

Compound Name6'-iminospiro[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-4,3'-cyclohexa-1,4-diene]-2-one
PubChem CID102139843
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name6'-iminospiro[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-4,3'-cyclohexa-1,4-diene]-2-one
SMILES[H]N=C1C=CC2(C=C1)CC(=O)N1CCCc3cccc2c31
InChIInChI=1S/C17H16N2O/c18-13-6-8-17(9-7-13)11-15(20)19-10-2-4-12-3-1-5-14(17)16(12)19/h1,3,5-9,18H,2,4,10-11H2/b18-13-
InChIKeyMZFHVBFXFMPBPO-AQTBWJFISA-N
XLogP2.75
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6'-iminospiro[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-4,3'-cyclohexa-1,4-diene]-2-one with MolForge

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Related Compounds

(3R)-3-ethyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 134968441
spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,8'-2-oxatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene]-2,6',10'-trione
CID 139236501
(10S)-10-hydroxy-10-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one
CID 7438108
3-(azidomethyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 102435354
3-methyl-3-phenacyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 122385423
1,15-diazapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-5(18),6,8(17),9,11(16)-pentaen-19-one
CID 12730778
3,3-dichloro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
CID 2785059
2-methylidene-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene
CID 165066702
17-amino-10-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2,4,6,14(18),15-hexaen-9-one
CID 139916519
8-hydroxy-3,5-dimethyl-8-(trifluoromethyl)-1,3,5-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9,11,13(17)-tetraene-4,6-dione
CID 71817777
3-(4-propan-2-ylphenyl)spiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione
CID 4888770
1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-9,12-dione
CID 11195004

Frequently Asked Questions

What is the IUPAC name of 6'-iminospiro[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-4,3'-cyclohexa-1,4-diene]-2-one?
The IUPAC name of 6'-iminospiro[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-4,3'-cyclohexa-1,4-diene]-2-one (CID 102139843) is 6'-iminospiro[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-4,3'-cyclohexa-1,4-diene]-2-one.
What is the SMILES notation for 6'-iminospiro[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-4,3'-cyclohexa-1,4-diene]-2-one?
The canonical SMILES for 6'-iminospiro[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-4,3'-cyclohexa-1,4-diene]-2-one is [H]N=C1C=CC2(C=C1)CC(=O)N1CCCc3cccc2c31.
What is the InChIKey of 6'-iminospiro[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-4,3'-cyclohexa-1,4-diene]-2-one?
The InChIKey is MZFHVBFXFMPBPO-AQTBWJFISA-N. The full InChI is InChI=1S/C17H16N2O/c18-13-6-8-17(9-7-13)11-15(20)19-10-2-4-12-3-1-5-14(17)16(12)19/h1,3,5-9,18H,2,4,10-11H2/b18-13-.
What are the key properties of 6'-iminospiro[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-4,3'-cyclohexa-1,4-diene]-2-one?
6'-iminospiro[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-4,3'-cyclohexa-1,4-diene]-2-one has a molecular weight of 264.33 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-iminospiro[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-4,3'-cyclohexa-1,4-diene]-2-one is sourced from PubChem (CID 102139843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).