7-methoxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene

C16H21NO — CID 86050508

IUPAC7-methoxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene
SMILESCOc1cc2c3c(c1)C(C)=CC(C)(C)N3CCC2
InChIInChI=1S/C16H21NO/c1-11-10-16(2,3)17-7-5-6-12-8-13(18-4)9-14(11)15(12)17/h8-10H,5-7H2,1-4H3
InChIKeyONGQGPWBQQEZNW-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.64
Rot. Bonds1

About 7-methoxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene

7-methoxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene (PubChem CID 86050508) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 7-methoxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene.

Molecular Properties

Compound Name7-methoxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene
PubChem CID86050508
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name7-methoxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene
SMILESCOc1cc2c3c(c1)C(C)=CC(C)(C)N3CCC2
InChIInChI=1S/C16H21NO/c1-11-10-16(2,3)17-7-5-6-12-8-13(18-4)9-14(11)15(12)17/h8-10H,5-7H2,1-4H3
InChIKeyONGQGPWBQQEZNW-UHFFFAOYSA-N
XLogP3.64
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene
CID 86050504
6,13-dimethoxy-15,16-dimethyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene
CID 11985892
7,15,23-trimethoxytetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene-25,26,27-triol
CID 102526280
6-methoxy-9,11,11-trimethyl-3-[(5-methylthiophen-2-yl)methylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
CID 171145474
1-(4-fluorophenyl)sulfonyl-6-methoxy-2,2,4-trimethylquinoline
CID 1118706
14-methoxybicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-16-ol
CID 11196307
3-(4-fluoroanilino)-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-2-one
CID 155881734
1-acetyl-7,9-dimethoxy-3,4-dihydro-2H-1-benzazepin-5-one
CID 82624471
2-methoxy-5-methyl-8,9-dihydro-7H-benzo[7]annulene
CID 13275751
7-methoxy-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 166441391
(3R,3'S,4'S,5'R)-5'-(2-hydroxyethyl)-4'-(2-hydroxypropan-2-yl)-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one
CID 23874534
(E)-3-(4-methoxyphenyl)-1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)prop-2-en-1-one
CID 1106522

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene?
The IUPAC name of 7-methoxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene (CID 86050508) is 7-methoxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene.
What is the SMILES notation for 7-methoxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene?
The canonical SMILES for 7-methoxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene is COc1cc2c3c(c1)C(C)=CC(C)(C)N3CCC2.
What is the InChIKey of 7-methoxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene?
The InChIKey is ONGQGPWBQQEZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-11-10-16(2,3)17-7-5-6-12-8-13(18-4)9-14(11)15(12)17/h8-10H,5-7H2,1-4H3.
What are the key properties of 7-methoxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene?
7-methoxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene has a molecular weight of 243.35 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene is sourced from PubChem (CID 86050508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).