(2S,3R,6S)-3-(2,3-difluorophenyl)-5-[3-(tetrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

C19H24F2N6 — CID 133122734

IUPAC(2S,3R,6S)-3-(2,3-difluorophenyl)-5-[3-(tetrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESFc1cccc([C@@H]2CN(CCCn3cnnn3)[C@H]3C4CCN(CC4)[C@@H]23)c1F
InChIInChI=1S/C19H24F2N6/c20-16-4-1-3-14(17(16)21)15-11-26(7-2-8-27-12-22-23-24-27)18-13-5-9-25(10-6-13)19(15)18/h1,3-4,12-13,15,18-19H,2,5-11H2/t15-,18-,19-/m0/s1
InChIKeyJRPSBJIGGAQSRV-SNRMKQJTSA-N
MW374.44 g/mol
LogP1.90
Rot. Bonds5

About (2S,3R,6S)-3-(2,3-difluorophenyl)-5-[3-(tetrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

(2S,3R,6S)-3-(2,3-difluorophenyl)-5-[3-(tetrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 133122734) has the molecular formula C19H24F2N6 and a molecular weight of 374.44 g/mol. Its IUPAC name is (2S,3R,6S)-3-(2,3-difluorophenyl)-5-[3-(tetrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2S,3R,6S)-3-(2,3-difluorophenyl)-5-[3-(tetrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID133122734
Molecular FormulaC19H24F2N6
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name(2S,3R,6S)-3-(2,3-difluorophenyl)-5-[3-(tetrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESFc1cccc([C@@H]2CN(CCCn3cnnn3)[C@H]3C4CCN(CC4)[C@@H]23)c1F
InChIInChI=1S/C19H24F2N6/c20-16-4-1-3-14(17(16)21)15-11-26(7-2-8-27-12-22-23-24-27)18-13-5-9-25(10-6-13)19(15)18/h1,3-4,12-13,15,18-19H,2,5-11H2/t15-,18-,19-/m0/s1
InChIKeyJRPSBJIGGAQSRV-SNRMKQJTSA-N
XLogP1.90
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-3-(2,3-difluorophenyl)-5-[3-(tetrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2S,3R,6S)-3-(2,3-difluorophenyl)-5-[3-(tetrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 133122734) is (2S,3R,6S)-3-(2,3-difluorophenyl)-5-[3-(tetrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2S,3R,6S)-3-(2,3-difluorophenyl)-5-[3-(tetrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2S,3R,6S)-3-(2,3-difluorophenyl)-5-[3-(tetrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.02,6]undecane is Fc1cccc([C@@H]2CN(CCCn3cnnn3)[C@H]3C4CCN(CC4)[C@@H]23)c1F.
What is the InChIKey of (2S,3R,6S)-3-(2,3-difluorophenyl)-5-[3-(tetrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is JRPSBJIGGAQSRV-SNRMKQJTSA-N. The full InChI is InChI=1S/C19H24F2N6/c20-16-4-1-3-14(17(16)21)15-11-26(7-2-8-27-12-22-23-24-27)18-13-5-9-25(10-6-13)19(15)18/h1,3-4,12-13,15,18-19H,2,5-11H2/t15-,18-,19-/m0/s1.
What are the key properties of (2S,3R,6S)-3-(2,3-difluorophenyl)-5-[3-(tetrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2S,3R,6S)-3-(2,3-difluorophenyl)-5-[3-(tetrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 374.44 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-3-(2,3-difluorophenyl)-5-[3-(tetrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 133122734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).