1-(10-azatricyclo[7.3.1.02,7]trideca-3,5,8-trien-13-yl)octan-3-one

C20H29NO — CID 70558918

IUPAC1-(10-azatricyclo[7.3.1.02,7]trideca-3,5,8-trien-13-yl)octan-3-one
SMILESCCCCCC(=O)CCC1C2=CC3C=CC=CC3C1CCN2
InChIInChI=1S/C20H29NO/c1-2-3-4-8-16(22)10-11-19-18-12-13-21-20(19)14-15-7-5-6-9-17(15)18/h5-7,9,14-15,17-19,21H,2-4,8,10-13H2,1H3
InChIKeyYXQYOUCNTXDSPE-UHFFFAOYSA-N
MW299.46 g/mol
LogP4.40
Rot. Bonds7

About 1-(10-azatricyclo[7.3.1.02,7]trideca-3,5,8-trien-13-yl)octan-3-one

1-(10-azatricyclo[7.3.1.02,7]trideca-3,5,8-trien-13-yl)octan-3-one (PubChem CID 70558918) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is 1-(10-azatricyclo[7.3.1.02,7]trideca-3,5,8-trien-13-yl)octan-3-one.

Molecular Properties

Compound Name1-(10-azatricyclo[7.3.1.02,7]trideca-3,5,8-trien-13-yl)octan-3-one
PubChem CID70558918
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name1-(10-azatricyclo[7.3.1.02,7]trideca-3,5,8-trien-13-yl)octan-3-one
SMILESCCCCCC(=O)CCC1C2=CC3C=CC=CC3C1CCN2
InChIInChI=1S/C20H29NO/c1-2-3-4-8-16(22)10-11-19-18-12-13-21-20(19)14-15-7-5-6-9-17(15)18/h5-7,9,14-15,17-19,21H,2-4,8,10-13H2,1H3
InChIKeyYXQYOUCNTXDSPE-UHFFFAOYSA-N
XLogP4.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(10-azatricyclo[7.3.1.02,7]trideca-3,5,8-trien-13-yl)octan-3-one with MolForge

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Related Compounds

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CID 129871448
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CID 19707371
(10bS)-3-methyl-4-propyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
CID 57021969
(10bS)-3-methyl-4-prop-2-enyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
CID 57060430
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CID 57077679
(10bS)-4-butyl-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
CID 57106824
(10bS)-4-cyclopentyl-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
CID 57119594
(10bS)-3-methyl-4-propan-2-yl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
CID 57154259
(10bS)-4-(2-cyclopentylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
CID 57304816
(10bS)-4-cyclohexyl-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
CID 57322612
(1R,10S)-16-methyl-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one
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4-(2-Methylcyclohexa-1,5-dien-1-yl)-5-(4-methylpiperidin-4-yl)pentan-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-(10-azatricyclo[7.3.1.02,7]trideca-3,5,8-trien-13-yl)octan-3-one?
The IUPAC name of 1-(10-azatricyclo[7.3.1.02,7]trideca-3,5,8-trien-13-yl)octan-3-one (CID 70558918) is 1-(10-azatricyclo[7.3.1.02,7]trideca-3,5,8-trien-13-yl)octan-3-one.
What is the SMILES notation for 1-(10-azatricyclo[7.3.1.02,7]trideca-3,5,8-trien-13-yl)octan-3-one?
The canonical SMILES for 1-(10-azatricyclo[7.3.1.02,7]trideca-3,5,8-trien-13-yl)octan-3-one is CCCCCC(=O)CCC1C2=CC3C=CC=CC3C1CCN2.
What is the InChIKey of 1-(10-azatricyclo[7.3.1.02,7]trideca-3,5,8-trien-13-yl)octan-3-one?
The InChIKey is YXQYOUCNTXDSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO/c1-2-3-4-8-16(22)10-11-19-18-12-13-21-20(19)14-15-7-5-6-9-17(15)18/h5-7,9,14-15,17-19,21H,2-4,8,10-13H2,1H3.
What are the key properties of 1-(10-azatricyclo[7.3.1.02,7]trideca-3,5,8-trien-13-yl)octan-3-one?
1-(10-azatricyclo[7.3.1.02,7]trideca-3,5,8-trien-13-yl)octan-3-one has a molecular weight of 299.46 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-azatricyclo[7.3.1.02,7]trideca-3,5,8-trien-13-yl)octan-3-one is sourced from PubChem (CID 70558918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).