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

C20H20F2N2O2 — CID 133129490

IUPAC[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(furan-3-yl)methanone
SMILESO=C(c1ccoc1)N1C[C@H](c2cccc(F)c2F)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C20H20F2N2O2/c21-16-3-1-2-14(17(16)22)15-10-24(20(25)13-6-9-26-11-13)18-12-4-7-23(8-5-12)19(15)18/h1-3,6,9,11-12,15,18-19H,4-5,7-8,10H2/t15-,18+,19+/m1/s1
InChIKeyLVRZWZJQJWBBOZ-MNEFBYGVSA-N
MW358.39 g/mol
LogP3.26
Rot. Bonds2

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

[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(furan-3-yl)methanone (PubChem CID 133129490) has the molecular formula C20H20F2N2O2 and a molecular weight of 358.39 g/mol. Its IUPAC name is [(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(furan-3-yl)methanone.

Molecular Properties

Compound Name[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(furan-3-yl)methanone
PubChem CID133129490
Molecular FormulaC20H20F2N2O2
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(furan-3-yl)methanone
SMILESO=C(c1ccoc1)N1C[C@H](c2cccc(F)c2F)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C20H20F2N2O2/c21-16-3-1-2-14(17(16)22)15-10-24(20(25)13-6-9-26-11-13)18-12-4-7-23(8-5-12)19(15)18/h1-3,6,9,11-12,15,18-19H,4-5,7-8,10H2/t15-,18+,19+/m1/s1
InChIKeyLVRZWZJQJWBBOZ-MNEFBYGVSA-N
XLogP3.26
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
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
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
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
[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-morpholin-4-ylmethanone
CID 133124352
furan-3-yl-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72878740
[(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
[(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
[(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
(1-aminocyclopropyl)-[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133124434
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(furan-3-yl)methanone?
The IUPAC name of [(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(furan-3-yl)methanone (CID 133129490) is [(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(furan-3-yl)methanone.
What is the SMILES notation for [(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(furan-3-yl)methanone?
The canonical SMILES for [(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(furan-3-yl)methanone is O=C(c1ccoc1)N1C[C@H](c2cccc(F)c2F)[C@H]2[C@@H]1C1CCN2CC1.
What is the InChIKey of [(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(furan-3-yl)methanone?
The InChIKey is LVRZWZJQJWBBOZ-MNEFBYGVSA-N. The full InChI is InChI=1S/C20H20F2N2O2/c21-16-3-1-2-14(17(16)22)15-10-24(20(25)13-6-9-26-11-13)18-12-4-7-23(8-5-12)19(15)18/h1-3,6,9,11-12,15,18-19H,4-5,7-8,10H2/t15-,18+,19+/m1/s1.
What are the key properties of [(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(furan-3-yl)methanone?
[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(furan-3-yl)methanone has a molecular weight of 358.39 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(furan-3-yl)methanone is sourced from PubChem (CID 133129490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).