furan-2-yl-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone

C21H24N2O3 — CID 56885909

IUPACfuran-2-yl-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
SMILESCOc1cccc([C@@H]2CN(C(=O)c3ccco3)[C@@H]3C4CCN(CC4)[C@@H]32)c1
InChIInChI=1S/C21H24N2O3/c1-25-16-5-2-4-15(12-16)17-13-23(21(24)18-6-3-11-26-18)19-14-7-9-22(10-8-14)20(17)19/h2-6,11-12,14,17,19-20H,7-10,13H2,1H3/t17-,19+,20+/m0/s1
InChIKeyVOLSJIVPDHGZLH-DFQSSKMNSA-N
MW352.43 g/mol
LogP2.99
Rot. Bonds3

About furan-2-yl-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone

furan-2-yl-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone (PubChem CID 56885909) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is furan-2-yl-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
PubChem CID56885909
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namefuran-2-yl-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
SMILESCOc1cccc([C@@H]2CN(C(=O)c3ccco3)[C@@H]3C4CCN(CC4)[C@@H]32)c1
InChIInChI=1S/C21H24N2O3/c1-25-16-5-2-4-15(12-16)17-13-23(21(24)18-6-3-11-26-18)19-14-7-9-22(10-8-14)20(17)19/h2-6,11-12,14,17,19-20H,7-10,13H2,1H3/t17-,19+,20+/m0/s1
InChIKeyVOLSJIVPDHGZLH-DFQSSKMNSA-N
XLogP2.99
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methylfuran-3-yl)methanone
CID 56911121
1-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylsulfanylethanone
CID 56885133
[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylthiophen-2-yl)methanone
CID 72913441
furan-2-yl-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 60716835
[(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-imidazol-4-yl)methanone
CID 133136063
[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 56917874
2-cyclopentyl-1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 56912887
1-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-methylsulfanylpropan-1-one
CID 133132327
[(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methylpyrimidin-5-yl)methanone
CID 133138741
2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid
CID 133119550
1-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(tetrazol-1-yl)ethanone
CID 133115052
(2R,3R,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56888490

Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The IUPAC name of furan-2-yl-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone (CID 56885909) is furan-2-yl-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone.
What is the SMILES notation for furan-2-yl-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The canonical SMILES for furan-2-yl-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone is COc1cccc([C@@H]2CN(C(=O)c3ccco3)[C@@H]3C4CCN(CC4)[C@@H]32)c1.
What is the InChIKey of furan-2-yl-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The InChIKey is VOLSJIVPDHGZLH-DFQSSKMNSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-25-16-5-2-4-15(12-16)17-13-23(21(24)18-6-3-11-26-18)19-14-7-9-22(10-8-14)20(17)19/h2-6,11-12,14,17,19-20H,7-10,13H2,1H3/t17-,19+,20+/m0/s1.
What are the key properties of furan-2-yl-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
furan-2-yl-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone has a molecular weight of 352.43 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone is sourced from PubChem (CID 56885909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).