(1R,7R)-7-(2-fluoroethyl)-1-phenyl-N-piperazin-1-yltricyclo[3.3.1.03,7]nonane-3-carboxamide

C22H30FN3O — CID 166908862

IUPAC(1R,7R)-7-(2-fluoroethyl)-1-phenyl-N-piperazin-1-yltricyclo[3.3.1.03,7]nonane-3-carboxamide
SMILESO=C(NN1CCNCC1)C12CC3C[C@](c4ccccc4)(C1)C[C@@]2(CCF)C3
InChIInChI=1S/C22H30FN3O/c23-7-6-21-13-17-12-20(15-21,18-4-2-1-3-5-18)16-22(21,14-17)19(27)25-26-10-8-24-9-11-26/h1-5,17,24H,6-16H2,(H,25,27)/t17?,20-,21-,22?/m1/s1
InChIKeyPMVCMMDTHJECMG-YLFWVWAESA-N
MW371.50 g/mol
LogP2.80
Rot. Bonds5

About (1R,7R)-7-(2-fluoroethyl)-1-phenyl-N-piperazin-1-yltricyclo[3.3.1.03,7]nonane-3-carboxamide

(1R,7R)-7-(2-fluoroethyl)-1-phenyl-N-piperazin-1-yltricyclo[3.3.1.03,7]nonane-3-carboxamide (PubChem CID 166908862) has the molecular formula C22H30FN3O and a molecular weight of 371.50 g/mol. Its IUPAC name is (1R,7R)-7-(2-fluoroethyl)-1-phenyl-N-piperazin-1-yltricyclo[3.3.1.03,7]nonane-3-carboxamide.

Molecular Properties

Compound Name(1R,7R)-7-(2-fluoroethyl)-1-phenyl-N-piperazin-1-yltricyclo[3.3.1.03,7]nonane-3-carboxamide
PubChem CID166908862
Molecular FormulaC22H30FN3O
Molecular Weight371.50 g/mol
Exact Mass371.24
IUPAC Name(1R,7R)-7-(2-fluoroethyl)-1-phenyl-N-piperazin-1-yltricyclo[3.3.1.03,7]nonane-3-carboxamide
SMILESO=C(NN1CCNCC1)C12CC3C[C@](c4ccccc4)(C1)C[C@@]2(CCF)C3
InChIInChI=1S/C22H30FN3O/c23-7-6-21-13-17-12-20(15-21,18-4-2-1-3-5-18)16-22(21,14-17)19(27)25-26-10-8-24-9-11-26/h1-5,17,24H,6-16H2,(H,25,27)/t17?,20-,21-,22?/m1/s1
InChIKeyPMVCMMDTHJECMG-YLFWVWAESA-N
XLogP2.80
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,7R)-7-(2-fluoroethyl)-1-phenyl-N-piperazin-1-yltricyclo[3.3.1.03,7]nonane-3-carboxamide?
The IUPAC name of (1R,7R)-7-(2-fluoroethyl)-1-phenyl-N-piperazin-1-yltricyclo[3.3.1.03,7]nonane-3-carboxamide (CID 166908862) is (1R,7R)-7-(2-fluoroethyl)-1-phenyl-N-piperazin-1-yltricyclo[3.3.1.03,7]nonane-3-carboxamide.
What is the SMILES notation for (1R,7R)-7-(2-fluoroethyl)-1-phenyl-N-piperazin-1-yltricyclo[3.3.1.03,7]nonane-3-carboxamide?
The canonical SMILES for (1R,7R)-7-(2-fluoroethyl)-1-phenyl-N-piperazin-1-yltricyclo[3.3.1.03,7]nonane-3-carboxamide is O=C(NN1CCNCC1)C12CC3C[C@](c4ccccc4)(C1)C[C@@]2(CCF)C3.
What is the InChIKey of (1R,7R)-7-(2-fluoroethyl)-1-phenyl-N-piperazin-1-yltricyclo[3.3.1.03,7]nonane-3-carboxamide?
The InChIKey is PMVCMMDTHJECMG-YLFWVWAESA-N. The full InChI is InChI=1S/C22H30FN3O/c23-7-6-21-13-17-12-20(15-21,18-4-2-1-3-5-18)16-22(21,14-17)19(27)25-26-10-8-24-9-11-26/h1-5,17,24H,6-16H2,(H,25,27)/t17?,20-,21-,22?/m1/s1.
What are the key properties of (1R,7R)-7-(2-fluoroethyl)-1-phenyl-N-piperazin-1-yltricyclo[3.3.1.03,7]nonane-3-carboxamide?
(1R,7R)-7-(2-fluoroethyl)-1-phenyl-N-piperazin-1-yltricyclo[3.3.1.03,7]nonane-3-carboxamide has a molecular weight of 371.50 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R)-7-(2-fluoroethyl)-1-phenyl-N-piperazin-1-yltricyclo[3.3.1.03,7]nonane-3-carboxamide is sourced from PubChem (CID 166908862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).