(3-methyloxolan-3-yl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone

C16H19NO3 — CID 166099854

IUPAC(3-methyloxolan-3-yl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone
SMILESCC1(C(=O)N2C[C@@H]3C[C@H]2c2ccccc2O3)CCOC1
InChIInChI=1S/C16H19NO3/c1-16(6-7-19-10-16)15(18)17-9-11-8-13(17)12-4-2-3-5-14(12)20-11/h2-5,11,13H,6-10H2,1H3/t11-,13-,16?/m0/s1
InChIKeyXBSBMKKVYHQTAU-BWGCTNMISA-N
MW273.33 g/mol
LogP2.15
Rot. Bonds1

About (3-methyloxolan-3-yl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone

(3-methyloxolan-3-yl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone (PubChem CID 166099854) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (3-methyloxolan-3-yl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone.

Molecular Properties

Compound Name(3-methyloxolan-3-yl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone
PubChem CID166099854
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(3-methyloxolan-3-yl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone
SMILESCC1(C(=O)N2C[C@@H]3C[C@H]2c2ccccc2O3)CCOC1
InChIInChI=1S/C16H19NO3/c1-16(6-7-19-10-16)15(18)17-9-11-8-13(17)12-4-2-3-5-14(12)20-11/h2-5,11,13H,6-10H2,1H3/t11-,13-,16?/m0/s1
InChIKeyXBSBMKKVYHQTAU-BWGCTNMISA-N
XLogP2.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3-methyloxolan-3-yl)-[(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

(2,2-dimethylcyclobutyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone
CID 166099678
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
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
methyl (1R,9R,10S)-10-methoxy-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
CID 56588961
[2-(2-chlorophenyl)-5-methylmorpholin-4-yl]-(4-methyloxan-4-yl)methanone
CID 56786709
[(2R,5R)-2-(2-chlorophenyl)-5-methylmorpholin-4-yl]-(4-methyloxan-4-yl)methanone
CID 95620407
(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
5-(1-thiophen-2-ylcyclopentanecarbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 71790498
[(3S)-3-(3,4-difluorophenyl)-1,2-oxazolidin-2-yl]-(3-methyloxolan-3-yl)methanone
CID 129188796
12-(2-methoxybenzoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162830642
(3-methyloxolan-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 170181641
2,2-dimethyl-1-(9-methyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)propan-1-one
CID 174215265

Frequently Asked Questions

What is the IUPAC name of (3-methyloxolan-3-yl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone?
The IUPAC name of (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) is (3-methyloxolan-3-yl)-[(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 (3-methyloxolan-3-yl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone?
The canonical SMILES for (3-methyloxolan-3-yl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone is CC1(C(=O)N2C[C@@H]3C[C@H]2c2ccccc2O3)CCOC1.
What is the InChIKey of (3-methyloxolan-3-yl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone?
The InChIKey is XBSBMKKVYHQTAU-BWGCTNMISA-N. The full InChI is InChI=1S/C16H19NO3/c1-16(6-7-19-10-16)15(18)17-9-11-8-13(17)12-4-2-3-5-14(12)20-11/h2-5,11,13H,6-10H2,1H3/t11-,13-,16?/m0/s1.
What are the key properties of (3-methyloxolan-3-yl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone?
(3-methyloxolan-3-yl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone has a molecular weight of 273.33 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxolan-3-yl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone is sourced from PubChem (CID 166099854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).