3-[(2S,3S,6S)-5-[(2-fluoro-5-methylphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

C23H27FN2O — CID 133116522

IUPAC3-[(2S,3S,6S)-5-[(2-fluoro-5-methylphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
SMILESCc1ccc(F)c(CN2C[C@H](c3cccc(O)c3)[C@H]3[C@@H]2C2CCN3CC2)c1
InChIInChI=1S/C23H27FN2O/c1-15-5-6-21(24)18(11-15)13-26-14-20(17-3-2-4-19(27)12-17)23-22(26)16-7-9-25(23)10-8-16/h2-6,11-12,16,20,22-23,27H,7-10,13-14H2,1H3/t20-,22+,23+/m1/s1
InChIKeyVTGSSFORRDVDHD-PUHATCMVSA-N
MW366.48 g/mol
LogP3.90
Rot. Bonds3

About 3-[(2S,3S,6S)-5-[(2-fluoro-5-methylphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

3-[(2S,3S,6S)-5-[(2-fluoro-5-methylphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol (PubChem CID 133116522) has the molecular formula C23H27FN2O and a molecular weight of 366.48 g/mol. Its IUPAC name is 3-[(2S,3S,6S)-5-[(2-fluoro-5-methylphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol.

Molecular Properties

Compound Name3-[(2S,3S,6S)-5-[(2-fluoro-5-methylphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
PubChem CID133116522
Molecular FormulaC23H27FN2O
Molecular Weight366.48 g/mol
Exact Mass366.21
IUPAC Name3-[(2S,3S,6S)-5-[(2-fluoro-5-methylphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
SMILESCc1ccc(F)c(CN2C[C@H](c3cccc(O)c3)[C@H]3[C@@H]2C2CCN3CC2)c1
InChIInChI=1S/C23H27FN2O/c1-15-5-6-21(24)18(11-15)13-26-14-20(17-3-2-4-19(27)12-17)23-22(26)16-7-9-25(23)10-8-16/h2-6,11-12,16,20,22-23,27H,7-10,13-14H2,1H3/t20-,22+,23+/m1/s1
InChIKeyVTGSSFORRDVDHD-PUHATCMVSA-N
XLogP3.90
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2S,3S,6S)-5-[(2-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
CID 133118658
3-[(2S,3S,6S)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
CID 133122999
3-[(2R,3R,6R)-5-[(2-methoxypyrimidin-5-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
CID 56893654
3-[(2S,3S,6S)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
CID 133113548
3-[(2R,3R,6R)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
CID 72928311
3-[(2R,3R,6R)-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
CID 72908550
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(2,5-difluorophenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72893247
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(2,3-difluorophenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72857967
2-[[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile
CID 56887470
1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methoxy-2-methylpropan-1-one
CID 56890571
1-[(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-methoxypropan-1-one
CID 133138461
2-(3,5-dimethylpyrazol-1-yl)-1-[(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 133129172

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,6S)-5-[(2-fluoro-5-methylphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol?
The IUPAC name of 3-[(2S,3S,6S)-5-[(2-fluoro-5-methylphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol (CID 133116522) is 3-[(2S,3S,6S)-5-[(2-fluoro-5-methylphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol.
What is the SMILES notation for 3-[(2S,3S,6S)-5-[(2-fluoro-5-methylphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol?
The canonical SMILES for 3-[(2S,3S,6S)-5-[(2-fluoro-5-methylphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol is Cc1ccc(F)c(CN2C[C@H](c3cccc(O)c3)[C@H]3[C@@H]2C2CCN3CC2)c1.
What is the InChIKey of 3-[(2S,3S,6S)-5-[(2-fluoro-5-methylphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol?
The InChIKey is VTGSSFORRDVDHD-PUHATCMVSA-N. The full InChI is InChI=1S/C23H27FN2O/c1-15-5-6-21(24)18(11-15)13-26-14-20(17-3-2-4-19(27)12-17)23-22(26)16-7-9-25(23)10-8-16/h2-6,11-12,16,20,22-23,27H,7-10,13-14H2,1H3/t20-,22+,23+/m1/s1.
What are the key properties of 3-[(2S,3S,6S)-5-[(2-fluoro-5-methylphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol?
3-[(2S,3S,6S)-5-[(2-fluoro-5-methylphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol has a molecular weight of 366.48 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,6S)-5-[(2-fluoro-5-methylphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol is sourced from PubChem (CID 133116522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).