6-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one

C21H21F2N3O2 — CID 72887757

IUPAC6-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1cccc(=O)[nH]1)N1C[C@@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C21H21F2N3O2/c22-14-8-13(9-15(23)10-14)16-11-26(21(28)17-2-1-3-18(27)24-17)19-12-4-6-25(7-5-12)20(16)19/h1-3,8-10,12,16,19-20H,4-7,11H2,(H,24,27)/t16-,19+,20+/m0/s1
InChIKeyIWEVGJZTDQKXIB-PWIZWCRZSA-N
MW385.41 g/mol
LogP2.36
Rot. Bonds2

About 6-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one

6-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one (PubChem CID 72887757) has the molecular formula C21H21F2N3O2 and a molecular weight of 385.41 g/mol. Its IUPAC name is 6-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one
PubChem CID72887757
Molecular FormulaC21H21F2N3O2
Molecular Weight385.41 g/mol
Exact Mass385.16
IUPAC Name6-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1cccc(=O)[nH]1)N1C[C@@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C21H21F2N3O2/c22-14-8-13(9-15(23)10-14)16-11-26(21(28)17-2-1-3-18(27)24-17)19-12-4-6-25(7-5-12)20(16)19/h1-3,8-10,12,16,19-20H,4-7,11H2,(H,24,27)/t16-,19+,20+/m0/s1
InChIKeyIWEVGJZTDQKXIB-PWIZWCRZSA-N
XLogP2.36
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one with MolForge

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Related Compounds

[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-phenylmethanone
CID 56889125
[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrazol-3-yl)methanone
CID 72932008
2-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 56917826
[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 72914255
[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1,2-oxazol-3-yl)methanone
CID 56898320
[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-3-pyridinyl)methanone
CID 133114082
2-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone;dihydrochloride
CID 154893071
[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone
CID 56889830
(6-amino-3-pyridinyl)-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56888209
2-amino-1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylpropan-1-one
CID 72900922
ethyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 72934917
1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one
CID 56897075

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 6-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one (CID 72887757) is 6-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 6-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 6-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one is O=C(c1cccc(=O)[nH]1)N1C[C@@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of 6-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one?
The InChIKey is IWEVGJZTDQKXIB-PWIZWCRZSA-N. The full InChI is InChI=1S/C21H21F2N3O2/c22-14-8-13(9-15(23)10-14)16-11-26(21(28)17-2-1-3-18(27)24-17)19-12-4-6-25(7-5-12)20(16)19/h1-3,8-10,12,16,19-20H,4-7,11H2,(H,24,27)/t16-,19+,20+/m0/s1.
What are the key properties of 6-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one?
6-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one has a molecular weight of 385.41 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 72887757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).