3-[[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine

C21H25FN4 — CID 56915368

IUPAC3-[[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine
SMILESNc1ncccc1CN1C[C@H](c2ccc(F)cc2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C21H25FN4/c22-17-5-3-14(4-6-17)18-13-26(12-16-2-1-9-24-21(16)23)19-15-7-10-25(11-8-15)20(18)19/h1-6,9,15,18-20H,7-8,10-13H2,(H2,23,24)/t18-,19-,20-/m1/s1
InChIKeyFQHMUXQCMZOGEP-VAMGGRTRSA-N
MW352.46 g/mol
LogP2.87
Rot. Bonds3

About 3-[[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine

3-[[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine (PubChem CID 56915368) has the molecular formula C21H25FN4 and a molecular weight of 352.46 g/mol. Its IUPAC name is 3-[[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine
PubChem CID56915368
Molecular FormulaC21H25FN4
Molecular Weight352.46 g/mol
Exact Mass352.21
IUPAC Name3-[[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine
SMILESNc1ncccc1CN1C[C@H](c2ccc(F)cc2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C21H25FN4/c22-17-5-3-14(4-6-17)18-13-26(12-16-2-1-9-24-21(16)23)19-15-7-10-25(11-8-15)20(18)19/h1-6,9,15,18-20H,7-8,10-13H2,(H2,23,24)/t18-,19-,20-/m1/s1
InChIKeyFQHMUXQCMZOGEP-VAMGGRTRSA-N
XLogP2.87
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine?
The IUPAC name of 3-[[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine (CID 56915368) is 3-[[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine.
What is the SMILES notation for 3-[[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine?
The canonical SMILES for 3-[[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine is Nc1ncccc1CN1C[C@H](c2ccc(F)cc2)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of 3-[[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine?
The InChIKey is FQHMUXQCMZOGEP-VAMGGRTRSA-N. The full InChI is InChI=1S/C21H25FN4/c22-17-5-3-14(4-6-17)18-13-26(12-16-2-1-9-24-21(16)23)19-15-7-10-25(11-8-15)20(18)19/h1-6,9,15,18-20H,7-8,10-13H2,(H2,23,24)/t18-,19-,20-/m1/s1.
What are the key properties of 3-[[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine?
3-[[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine has a molecular weight of 352.46 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 56915368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).