(2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

C19H22F2N4 — CID 56915204

IUPAC(2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESFc1cc(F)cc([C@H]2CN(Cc3cnc[nH]3)[C@@H]3C4CCN(CC4)[C@H]23)c1
InChIInChI=1S/C19H22F2N4/c20-14-5-13(6-15(21)7-14)17-10-25(9-16-8-22-11-23-16)18-12-1-3-24(4-2-12)19(17)18/h5-8,11-12,17-19H,1-4,9-10H2,(H,22,23)/t17-,18-,19-/m1/s1
InChIKeyRYJJYCCBKZXZAI-GUDVDZBRSA-N
MW344.41 g/mol
LogP2.75
Rot. Bonds3

About (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

(2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 56915204) has the molecular formula C19H22F2N4 and a molecular weight of 344.41 g/mol. Its IUPAC name is (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID56915204
Molecular FormulaC19H22F2N4
Molecular Weight344.41 g/mol
Exact Mass344.18
IUPAC Name(2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESFc1cc(F)cc([C@H]2CN(Cc3cnc[nH]3)[C@@H]3C4CCN(CC4)[C@H]23)c1
InChIInChI=1S/C19H22F2N4/c20-14-5-13(6-15(21)7-14)17-10-25(9-16-8-22-11-23-16)18-12-1-3-24(4-2-12)19(17)18/h5-8,11-12,17-19H,1-4,9-10H2,(H,22,23)/t17-,18-,19-/m1/s1
InChIKeyRYJJYCCBKZXZAI-GUDVDZBRSA-N
XLogP2.75
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R,6S)-3-(2,3-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133119877
(2R,3S,6R)-3-(3,5-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56915392
2-[[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole
CID 56894537
3-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-ol
CID 133124147
(2S,3R,6S)-3-(3,5-difluorophenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133120063
(2R,3S,6R)-3-(3,5-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72939892
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]-pyrazin-2-ylmethanone
CID 56889830
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
3-[[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine
CID 56915368
(2R,3S,6R)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56891365
ethyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 72934917

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 56915204) is (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane is Fc1cc(F)cc([C@H]2CN(Cc3cnc[nH]3)[C@@H]3C4CCN(CC4)[C@H]23)c1.
What is the InChIKey of (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is RYJJYCCBKZXZAI-GUDVDZBRSA-N. The full InChI is InChI=1S/C19H22F2N4/c20-14-5-13(6-15(21)7-14)17-10-25(9-16-8-22-11-23-16)18-12-1-3-24(4-2-12)19(17)18/h5-8,11-12,17-19H,1-4,9-10H2,(H,22,23)/t17-,18-,19-/m1/s1.
What are the key properties of (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 344.41 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 56915204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).