(2S,3S,6S)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

C23H31FN4 — CID 133137625

IUPAC(2S,3S,6S)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCCn1nc(C)c(CN2C[C@H](c3ccc(F)cc3)[C@H]3[C@@H]2C2CCN3CC2)c1C
InChIInChI=1S/C23H31FN4/c1-4-28-16(3)20(15(2)25-28)13-27-14-21(17-5-7-19(24)8-6-17)23-22(27)18-9-11-26(23)12-10-18/h5-8,18,21-23H,4,9-14H2,1-3H3/t21-,22+,23+/m1/s1
InChIKeyQPQHTKOPQUOMMN-VJBWXMMDSA-N
MW382.53 g/mol
LogP3.72
Rot. Bonds4

About (2S,3S,6S)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

(2S,3S,6S)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 133137625) has the molecular formula C23H31FN4 and a molecular weight of 382.53 g/mol. Its IUPAC name is (2S,3S,6S)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2S,3S,6S)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID133137625
Molecular FormulaC23H31FN4
Molecular Weight382.53 g/mol
Exact Mass382.25
IUPAC Name(2S,3S,6S)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCCn1nc(C)c(CN2C[C@H](c3ccc(F)cc3)[C@H]3[C@@H]2C2CCN3CC2)c1C
InChIInChI=1S/C23H31FN4/c1-4-28-16(3)20(15(2)25-28)13-27-14-21(17-5-7-19(24)8-6-17)23-22(27)18-9-11-26(23)12-10-18/h5-8,18,21-23H,4,9-14H2,1-3H3/t21-,22+,23+/m1/s1
InChIKeyQPQHTKOPQUOMMN-VJBWXMMDSA-N
XLogP3.72
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,3S,6S)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2S,3S,6S)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 133137625) is (2S,3S,6S)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2S,3S,6S)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2S,3S,6S)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane is CCn1nc(C)c(CN2C[C@H](c3ccc(F)cc3)[C@H]3[C@@H]2C2CCN3CC2)c1C.
What is the InChIKey of (2S,3S,6S)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is QPQHTKOPQUOMMN-VJBWXMMDSA-N. The full InChI is InChI=1S/C23H31FN4/c1-4-28-16(3)20(15(2)25-28)13-27-14-21(17-5-7-19(24)8-6-17)23-22(27)18-9-11-26(23)12-10-18/h5-8,18,21-23H,4,9-14H2,1-3H3/t21-,22+,23+/m1/s1.
What are the key properties of (2S,3S,6S)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2S,3S,6S)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 382.53 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 133137625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).