benzyl-[(1R,9S)-3-oxo-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-9-yl]azanium

C19H24NO2+ — CID 7160116

IUPACbenzyl-[(1R,9S)-3-oxo-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-9-yl]azanium
SMILESO=C1CCCC2=C1[C@@H]1CCC[C@@]([NH2+]Cc3ccccc3)(C1)O2
InChIInChI=1S/C19H23NO2/c21-16-9-4-10-17-18(16)15-8-5-11-19(12-15,22-17)20-13-14-6-2-1-3-7-14/h1-3,6-7,15,20H,4-5,8-13H2/p+1/t15-,19+/m1/s1
InChIKeyDROFMUVYDHRJJH-BEFAXECRSA-O
MW298.41 g/mol
LogP2.67
Rot. Bonds3

About benzyl-[(1R,9S)-3-oxo-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-9-yl]azanium

benzyl-[(1R,9S)-3-oxo-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-9-yl]azanium (PubChem CID 7160116) has the molecular formula C19H24NO2+ and a molecular weight of 298.41 g/mol. Its IUPAC name is benzyl-[(1R,9S)-3-oxo-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-9-yl]azanium.

Molecular Properties

Compound Namebenzyl-[(1R,9S)-3-oxo-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-9-yl]azanium
PubChem CID7160116
Molecular FormulaC19H24NO2+
Molecular Weight298.41 g/mol
Exact Mass298.18
IUPAC Namebenzyl-[(1R,9S)-3-oxo-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-9-yl]azanium
SMILESO=C1CCCC2=C1[C@@H]1CCC[C@@]([NH2+]Cc3ccccc3)(C1)O2
InChIInChI=1S/C19H23NO2/c21-16-9-4-10-17-18(16)15-8-5-11-19(12-15,22-17)20-13-14-6-2-1-3-7-14/h1-3,6-7,15,20H,4-5,8-13H2/p+1/t15-,19+/m1/s1
InChIKeyDROFMUVYDHRJJH-BEFAXECRSA-O
XLogP2.67
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze benzyl-[(1R,9S)-3-oxo-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-9-yl]azanium with MolForge

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Related Compounds

(1S,9S)-9-(dimethylamino)-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
CID 51009569
2-amino-5-oxo-4-(2-phenylethyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 660022
(4S)-4-phenylmethoxy-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
CID 853727
(6aR,8aS,14bR)-6,6,8a-trimethyl-3,4,6a,7,8,14b-hexahydro-2H-chromeno[4,3-a]xanthen-1-one
CID 57393912
3-(phenylmethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-2-one
CID 100982876
(3R)-2-benzyl-3-(furan-2-yl)-3,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-1-one
CID 167572151
4-(2-methoxyphenyl)-4,6,7,8-tetrahydro-3H-chromene-2,5-dione
CID 56650530
(4R)-2-amino-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1041798
4-[[2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid
CID 1293332
N-benzyl-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 28990627
2,3-diphenylcyclohex-2-en-1-one
CID 2748361
(2E,3S)-2-hydroxyimino-3-phenyl-3,5,6,7-tetrahydro-1-benzofuran-4-one
CID 98535499

Frequently Asked Questions

What is the IUPAC name of benzyl-[(1R,9S)-3-oxo-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-9-yl]azanium?
The IUPAC name of benzyl-[(1R,9S)-3-oxo-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-9-yl]azanium (CID 7160116) is benzyl-[(1R,9S)-3-oxo-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-9-yl]azanium.
What is the SMILES notation for benzyl-[(1R,9S)-3-oxo-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-9-yl]azanium?
The canonical SMILES for benzyl-[(1R,9S)-3-oxo-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-9-yl]azanium is O=C1CCCC2=C1[C@@H]1CCC[C@@]([NH2+]Cc3ccccc3)(C1)O2.
What is the InChIKey of benzyl-[(1R,9S)-3-oxo-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-9-yl]azanium?
The InChIKey is DROFMUVYDHRJJH-BEFAXECRSA-O. The full InChI is InChI=1S/C19H23NO2/c21-16-9-4-10-17-18(16)15-8-5-11-19(12-15,22-17)20-13-14-6-2-1-3-7-14/h1-3,6-7,15,20H,4-5,8-13H2/p+1/t15-,19+/m1/s1.
What are the key properties of benzyl-[(1R,9S)-3-oxo-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-9-yl]azanium?
benzyl-[(1R,9S)-3-oxo-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-9-yl]azanium has a molecular weight of 298.41 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(1R,9S)-3-oxo-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-9-yl]azanium is sourced from PubChem (CID 7160116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).