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

C21H22F2N2O3 — CID 72863014

IUPAC[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methoxyfuran-2-yl)methanone
SMILESCOc1ccc(C(=O)N2C[C@@H](c3cccc(F)c3F)[C@@H]3[C@H]2C2CCN3CC2)o1
InChIInChI=1S/C21H22F2N2O3/c1-27-17-6-5-16(28-17)21(26)25-11-14(13-3-2-4-15(22)18(13)23)20-19(25)12-7-9-24(20)10-8-12/h2-6,12,14,19-20H,7-11H2,1H3/t14-,19+,20+/m0/s1
InChIKeyIONGSULTMRYYEV-VHKYSDTDSA-N
MW388.41 g/mol
LogP3.27
Rot. Bonds3

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

[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methoxyfuran-2-yl)methanone (PubChem CID 72863014) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methoxyfuran-2-yl)methanone.

Molecular Properties

Compound Name[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methoxyfuran-2-yl)methanone
PubChem CID72863014
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methoxyfuran-2-yl)methanone
SMILESCOc1ccc(C(=O)N2C[C@@H](c3cccc(F)c3F)[C@@H]3[C@H]2C2CCN3CC2)o1
InChIInChI=1S/C21H22F2N2O3/c1-27-17-6-5-16(28-17)21(26)25-11-14(13-3-2-4-15(22)18(13)23)20-19(25)12-7-9-24(20)10-8-12/h2-6,12,14,19-20H,7-11H2,1H3/t14-,19+,20+/m0/s1
InChIKeyIONGSULTMRYYEV-VHKYSDTDSA-N
XLogP3.27
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-phenylmethanone
CID 56911646
[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(furan-3-yl)methanone
CID 133129490
1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylpropan-1-one
CID 56895678
[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 72872631
1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-hydroxyethanone
CID 56868794
(2,4-difluorophenyl)-[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133130810
[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylpyrazin-2-yl)methanone
CID 56878999
2-amino-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone;dihydrochloride
CID 154892369
[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 56870322
[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-morpholin-4-ylmethanone
CID 133124352
[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone
CID 72934065
(1-aminocyclopropyl)-[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133124434

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methoxyfuran-2-yl)methanone?
The IUPAC name of [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methoxyfuran-2-yl)methanone (CID 72863014) is [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methoxyfuran-2-yl)methanone.
What is the SMILES notation for [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methoxyfuran-2-yl)methanone?
The canonical SMILES for [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methoxyfuran-2-yl)methanone is COc1ccc(C(=O)N2C[C@@H](c3cccc(F)c3F)[C@@H]3[C@H]2C2CCN3CC2)o1.
What is the InChIKey of [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methoxyfuran-2-yl)methanone?
The InChIKey is IONGSULTMRYYEV-VHKYSDTDSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-27-17-6-5-16(28-17)21(26)25-11-14(13-3-2-4-15(22)18(13)23)20-19(25)12-7-9-24(20)10-8-12/h2-6,12,14,19-20H,7-11H2,1H3/t14-,19+,20+/m0/s1.
What are the key properties of [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methoxyfuran-2-yl)methanone?
[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methoxyfuran-2-yl)methanone has a molecular weight of 388.41 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methoxyfuran-2-yl)methanone is sourced from PubChem (CID 72863014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).