[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone

C22H28FN3O2 — CID 155999364

IUPAC[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone
SMILESCCc1noc(C)c1C(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1ccc(F)cc1
InChIInChI=1S/C22H28FN3O2/c1-5-18-20(14(2)28-24-18)21(27)25-11-10-19-15(13-25)12-22(3,4)26(19)17-8-6-16(23)7-9-17/h6-9,15,19H,5,10-13H2,1-4H3/t15-,19+/m1/s1
InChIKeyLGUPQOZSNZRGNF-BEFAXECRSA-N
MW385.48 g/mol
LogP4.20
Rot. Bonds3

About [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone

[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone (PubChem CID 155999364) has the molecular formula C22H28FN3O2 and a molecular weight of 385.48 g/mol. Its IUPAC name is [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone
PubChem CID155999364
Molecular FormulaC22H28FN3O2
Molecular Weight385.48 g/mol
Exact Mass385.22
IUPAC Name[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone
SMILESCCc1noc(C)c1C(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1ccc(F)cc1
InChIInChI=1S/C22H28FN3O2/c1-5-18-20(14(2)28-24-18)21(27)25-11-10-19-15(13-25)12-22(3,4)26(19)17-8-6-16(23)7-9-17/h6-9,15,19H,5,10-13H2,1-4H3/t15-,19+/m1/s1
InChIKeyLGUPQOZSNZRGNF-BEFAXECRSA-N
XLogP4.20
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone (CID 155999364) is [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone is CCc1noc(C)c1C(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1ccc(F)cc1.
What is the InChIKey of [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone?
The InChIKey is LGUPQOZSNZRGNF-BEFAXECRSA-N. The full InChI is InChI=1S/C22H28FN3O2/c1-5-18-20(14(2)28-24-18)21(27)25-11-10-19-15(13-25)12-22(3,4)26(19)17-8-6-16(23)7-9-17/h6-9,15,19H,5,10-13H2,1-4H3/t15-,19+/m1/s1.
What are the key properties of [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone?
[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone has a molecular weight of 385.48 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 155999364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).