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

C18H24F2N2O — CID 133124147

IUPAC3-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-ol
SMILESOCCCN1C[C@H](c2cc(F)cc(F)c2)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C18H24F2N2O/c19-14-8-13(9-15(20)10-14)16-11-22(4-1-7-23)17-12-2-5-21(6-3-12)18(16)17/h8-10,12,16-18,23H,1-7,11H2/t16-,17+,18+/m1/s1
InChIKeyVDFWMYUYABSPPP-SQNIBIBYSA-N
MW322.40 g/mol
LogP2.21
Rot. Bonds4

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

3-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-ol (PubChem CID 133124147) has the molecular formula C18H24F2N2O and a molecular weight of 322.40 g/mol. Its IUPAC name is 3-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-ol
PubChem CID133124147
Molecular FormulaC18H24F2N2O
Molecular Weight322.40 g/mol
Exact Mass322.19
IUPAC Name3-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-ol
SMILESOCCCN1C[C@H](c2cc(F)cc(F)c2)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C18H24F2N2O/c19-14-8-13(9-15(20)10-14)16-11-22(4-1-7-23)17-12-2-5-21(6-3-12)18(16)17/h8-10,12,16-18,23H,1-7,11H2/t16-,17+,18+/m1/s1
InChIKeyVDFWMYUYABSPPP-SQNIBIBYSA-N
XLogP2.21
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-ol with MolForge

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Related Compounds

(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
(2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56915204
2-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 56917826
5-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-ol
CID 56893865
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)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72939892
4-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one
CID 56888672
4-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one;dihydrochloride
CID 154892863
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
(2S,3R,6S)-3-(3,5-difluorophenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133120063

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-ol?
The IUPAC name of 3-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-ol (CID 133124147) is 3-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-ol.
What is the SMILES notation for 3-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-ol?
The canonical SMILES for 3-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-ol is OCCCN1C[C@H](c2cc(F)cc(F)c2)[C@H]2[C@@H]1C1CCN2CC1.
What is the InChIKey of 3-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-ol?
The InChIKey is VDFWMYUYABSPPP-SQNIBIBYSA-N. The full InChI is InChI=1S/C18H24F2N2O/c19-14-8-13(9-15(20)10-14)16-11-22(4-1-7-23)17-12-2-5-21(6-3-12)18(16)17/h8-10,12,16-18,23H,1-7,11H2/t16-,17+,18+/m1/s1.
What are the key properties of 3-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-ol?
3-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-ol has a molecular weight of 322.40 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-ol is sourced from PubChem (CID 133124147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).