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

C19H22F2N4 — CID 133119877

IUPAC(2S,3R,6S)-3-(2,3-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESFc1cccc([C@@H]2CN(Cc3cnc[nH]3)[C@H]3C4CCN(CC4)[C@@H]23)c1F
InChIInChI=1S/C19H22F2N4/c20-16-3-1-2-14(17(16)21)15-10-25(9-13-8-22-11-23-13)18-12-4-6-24(7-5-12)19(15)18/h1-3,8,11-12,15,18-19H,4-7,9-10H2,(H,22,23)/t15-,18-,19-/m0/s1
InChIKeyDYVKAAHNBLSFCC-SNRMKQJTSA-N
MW344.41 g/mol
LogP2.75
Rot. Bonds3

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

(2S,3R,6S)-3-(2,3-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 133119877) has the molecular formula C19H22F2N4 and a molecular weight of 344.41 g/mol. Its IUPAC name is (2S,3R,6S)-3-(2,3-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2S,3R,6S)-3-(2,3-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID133119877
Molecular FormulaC19H22F2N4
Molecular Weight344.41 g/mol
Exact Mass344.18
IUPAC Name(2S,3R,6S)-3-(2,3-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESFc1cccc([C@@H]2CN(Cc3cnc[nH]3)[C@H]3C4CCN(CC4)[C@@H]23)c1F
InChIInChI=1S/C19H22F2N4/c20-16-3-1-2-14(17(16)21)15-10-25(9-13-8-22-11-23-13)18-12-4-6-24(7-5-12)19(15)18/h1-3,8,11-12,15,18-19H,4-7,9-10H2,(H,22,23)/t15-,18-,19-/m0/s1
InChIKeyDYVKAAHNBLSFCC-SNRMKQJTSA-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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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-3-(2,3-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2S,3R,6S)-3-(2,3-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 133119877) is (2S,3R,6S)-3-(2,3-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2S,3R,6S)-3-(2,3-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2S,3R,6S)-3-(2,3-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane is Fc1cccc([C@@H]2CN(Cc3cnc[nH]3)[C@H]3C4CCN(CC4)[C@@H]23)c1F.
What is the InChIKey of (2S,3R,6S)-3-(2,3-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is DYVKAAHNBLSFCC-SNRMKQJTSA-N. The full InChI is InChI=1S/C19H22F2N4/c20-16-3-1-2-14(17(16)21)15-10-25(9-13-8-22-11-23-13)18-12-4-6-24(7-5-12)19(15)18/h1-3,8,11-12,15,18-19H,4-7,9-10H2,(H,22,23)/t15-,18-,19-/m0/s1.
What are the key properties of (2S,3R,6S)-3-(2,3-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2S,3R,6S)-3-(2,3-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 (2S,3R,6S)-3-(2,3-difluorophenyl)-5-(1H-imidazol-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 133119877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).