2-[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N-(2-methylbutan-2-yl)acetamide

C22H32FN3O — CID 56881422

IUPAC2-[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)CN1C[C@H](c2ccc(F)cc2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C22H32FN3O/c1-4-22(2,3)24-19(27)14-26-13-18(15-5-7-17(23)8-6-15)21-20(26)16-9-11-25(21)12-10-16/h5-8,16,18,20-21H,4,9-14H2,1-3H3,(H,24,27)/t18-,20-,21-/m1/s1
InChIKeyGKVDYSPVKSOGJO-HMXCVIKNSA-N
MW373.52 g/mol
LogP2.99
Rot. Bonds5

About 2-[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N-(2-methylbutan-2-yl)acetamide

2-[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N-(2-methylbutan-2-yl)acetamide (PubChem CID 56881422) has the molecular formula C22H32FN3O and a molecular weight of 373.52 g/mol. Its IUPAC name is 2-[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N-(2-methylbutan-2-yl)acetamide
PubChem CID56881422
Molecular FormulaC22H32FN3O
Molecular Weight373.52 g/mol
Exact Mass373.25
IUPAC Name2-[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)CN1C[C@H](c2ccc(F)cc2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C22H32FN3O/c1-4-22(2,3)24-19(27)14-26-13-18(15-5-7-17(23)8-6-15)21-20(26)16-9-11-25(21)12-10-16/h5-8,16,18,20-21H,4,9-14H2,1-3H3,(H,24,27)/t18-,20-,21-/m1/s1
InChIKeyGKVDYSPVKSOGJO-HMXCVIKNSA-N
XLogP2.99
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N-(2-methylbutan-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N-(2-methylbutan-2-yl)acetamide?
The IUPAC name of 2-[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N-(2-methylbutan-2-yl)acetamide (CID 56881422) is 2-[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N-(2-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N-(2-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)CN1C[C@H](c2ccc(F)cc2)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of 2-[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N-(2-methylbutan-2-yl)acetamide?
The InChIKey is GKVDYSPVKSOGJO-HMXCVIKNSA-N. The full InChI is InChI=1S/C22H32FN3O/c1-4-22(2,3)24-19(27)14-26-13-18(15-5-7-17(23)8-6-15)21-20(26)16-9-11-25(21)12-10-16/h5-8,16,18,20-21H,4,9-14H2,1-3H3,(H,24,27)/t18-,20-,21-/m1/s1.
What are the key properties of 2-[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N-(2-methylbutan-2-yl)acetamide?
2-[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 373.52 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 56881422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).