1-bicyclo[3.1.1]heptanyl-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone

C18H21NO2 — CID 166099765

IUPAC1-bicyclo[3.1.1]heptanyl-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone
SMILESO=C(N1C[C@@H]2C[C@H]1c1ccccc1O2)C12CCCC(C1)C2
InChIInChI=1S/C18H21NO2/c20-17(18-7-3-4-12(9-18)10-18)19-11-13-8-15(19)14-5-1-2-6-16(14)21-13/h1-2,5-6,12-13,15H,3-4,7-11H2/t12?,13-,15-,18?/m0/s1
InChIKeySBEAYCYDWWNYPM-HGGZBGRVSA-N
MW283.37 g/mol
LogP3.30
Rot. Bonds1

About 1-bicyclo[3.1.1]heptanyl-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone

1-bicyclo[3.1.1]heptanyl-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone (PubChem CID 166099765) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-bicyclo[3.1.1]heptanyl-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone.

Molecular Properties

Compound Name1-bicyclo[3.1.1]heptanyl-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone
PubChem CID166099765
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name1-bicyclo[3.1.1]heptanyl-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone
SMILESO=C(N1C[C@@H]2C[C@H]1c1ccccc1O2)C12CCCC(C1)C2
InChIInChI=1S/C18H21NO2/c20-17(18-7-3-4-12(9-18)10-18)19-11-13-8-15(19)14-5-1-2-6-16(14)21-13/h1-2,5-6,12-13,15H,3-4,7-11H2/t12?,13-,15-,18?/m0/s1
InChIKeySBEAYCYDWWNYPM-HGGZBGRVSA-N
XLogP3.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-bicyclo[3.1.1]heptanyl-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone with MolForge

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Related Compounds

(3-methyloxolan-3-yl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone
CID 166099854
(2,2-dimethylcyclobutyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone
CID 166099678
6-[4-fluoro-4-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile
CID 166099717
(4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-(2-phenylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]methanone
CID 166099931
1-adamantyl-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
CID 51856008
(1S,9S)-11-(bicyclo[4.1.0]heptane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
CID 171761565
(1S,9S)-11-[1-(dimethylamino)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
CID 171761435
5-(1-thiophen-2-ylcyclopentanecarbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 71790498
1-bicyclo[2.2.1]heptanyl-[2-(2-fluorophenyl)morpholin-4-yl]methanone
CID 146088807
methyl (1R,9R,10S)-10-methoxy-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
CID 56588961
(1R,9R,12R)-10-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 51015231
(1S,9S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
CID 174215214

Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[3.1.1]heptanyl-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone?
The IUPAC name of 1-bicyclo[3.1.1]heptanyl-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone (CID 166099765) is 1-bicyclo[3.1.1]heptanyl-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone.
What is the SMILES notation for 1-bicyclo[3.1.1]heptanyl-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone?
The canonical SMILES for 1-bicyclo[3.1.1]heptanyl-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone is O=C(N1C[C@@H]2C[C@H]1c1ccccc1O2)C12CCCC(C1)C2.
What is the InChIKey of 1-bicyclo[3.1.1]heptanyl-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone?
The InChIKey is SBEAYCYDWWNYPM-HGGZBGRVSA-N. The full InChI is InChI=1S/C18H21NO2/c20-17(18-7-3-4-12(9-18)10-18)19-11-13-8-15(19)14-5-1-2-6-16(14)21-13/h1-2,5-6,12-13,15H,3-4,7-11H2/t12?,13-,15-,18?/m0/s1.
What are the key properties of 1-bicyclo[3.1.1]heptanyl-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone?
1-bicyclo[3.1.1]heptanyl-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone has a molecular weight of 283.37 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[3.1.1]heptanyl-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone is sourced from PubChem (CID 166099765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).