(1R,8S,9S)-8-benzyl-11-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H26N4O2 — CID 164689583

IUPAC(1R,8S,9S)-8-benzyl-11-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1[C@@H](Cc1ccccc1)[C@H]1C[C@@H]2CN(c2noc(C3CCC3)n2)C1
InChIInChI=1S/C24H26N4O2/c29-22-11-5-10-20-18-13-19(21(28(20)22)12-16-6-2-1-3-7-16)15-27(14-18)24-25-23(30-26-24)17-8-4-9-17/h1-3,5-7,10-11,17-19,21H,4,8-9,12-15H2/t18-,19+,21+/m1/s1
InChIKeyVFGITKJHMWAOQO-DYXWJJEUSA-N
MW402.50 g/mol
LogP3.91
Rot. Bonds4

About (1R,8S,9S)-8-benzyl-11-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8S,9S)-8-benzyl-11-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 164689583) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is (1R,8S,9S)-8-benzyl-11-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8S,9S)-8-benzyl-11-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID164689583
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name(1R,8S,9S)-8-benzyl-11-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1[C@@H](Cc1ccccc1)[C@H]1C[C@@H]2CN(c2noc(C3CCC3)n2)C1
InChIInChI=1S/C24H26N4O2/c29-22-11-5-10-20-18-13-19(21(28(20)22)12-16-6-2-1-3-7-16)15-27(14-18)24-25-23(30-26-24)17-8-4-9-17/h1-3,5-7,10-11,17-19,21H,4,8-9,12-15H2/t18-,19+,21+/m1/s1
InChIKeyVFGITKJHMWAOQO-DYXWJJEUSA-N
XLogP3.91
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,8S,9S)-8-benzyl-11-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163313163
acetic acid;(1R,8S,9S)-8-benzyl-11-[3-(hydroxymethyl)azetidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171317147
(1R,8S,9S)-8-benzyl-11-(4-methylthiadiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163311879
(1R,8S,9S)-11-(3-phenylmethoxypropyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 165426419
formic acid;(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 166599766
6-[(1R,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-2-carbonitrile
CID 164694801
(1R,8S,9S)-8-(3-methylbutyl)-11-(2-methyl-1,3-oxazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164690623
(1R,8S,9S)-11-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163312706
(1R,8S,9S)-11-[2-(cyclopropylamino)acetyl]-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164695925
(1R,8S,9S)-11-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164692046
(1R,8S,9S)-11-(1-aminocyclobutanecarbonyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164687879
(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[(2S)-piperidine-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171317249

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S)-8-benzyl-11-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8S,9S)-8-benzyl-11-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 164689583) is (1R,8S,9S)-8-benzyl-11-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8S,9S)-8-benzyl-11-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8S,9S)-8-benzyl-11-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1[C@@H](Cc1ccccc1)[C@H]1C[C@@H]2CN(c2noc(C3CCC3)n2)C1.
What is the InChIKey of (1R,8S,9S)-8-benzyl-11-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is VFGITKJHMWAOQO-DYXWJJEUSA-N. The full InChI is InChI=1S/C24H26N4O2/c29-22-11-5-10-20-18-13-19(21(28(20)22)12-16-6-2-1-3-7-16)15-27(14-18)24-25-23(30-26-24)17-8-4-9-17/h1-3,5-7,10-11,17-19,21H,4,8-9,12-15H2/t18-,19+,21+/m1/s1.
What are the key properties of (1R,8S,9S)-8-benzyl-11-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8S,9S)-8-benzyl-11-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 402.50 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S)-8-benzyl-11-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 164689583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).