4-[[(3aR,7aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole

C20H26FN3O — CID 124834944

IUPAC4-[[(3aR,7aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CN1CC[C@H]2CN(Cc3cccc(F)c3)C[C@H]2C1
InChIInChI=1S/C20H26FN3O/c1-14-20(15(2)25-22-14)13-23-7-6-17-10-24(12-18(17)11-23)9-16-4-3-5-19(21)8-16/h3-5,8,17-18H,6-7,9-13H2,1-2H3/t17-,18+/m0/s1
InChIKeyCYQDBDUMEHGQEM-ZWKOTPCHSA-N
MW343.45 g/mol
LogP3.38
Rot. Bonds4

About 4-[[(3aR,7aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole

4-[[(3aR,7aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 124834944) has the molecular formula C20H26FN3O and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-[[(3aR,7aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[(3aR,7aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole
PubChem CID124834944
Molecular FormulaC20H26FN3O
Molecular Weight343.45 g/mol
Exact Mass343.21
IUPAC Name4-[[(3aR,7aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CN1CC[C@H]2CN(Cc3cccc(F)c3)C[C@H]2C1
InChIInChI=1S/C20H26FN3O/c1-14-20(15(2)25-22-14)13-23-7-6-17-10-24(12-18(17)11-23)9-16-4-3-5-19(21)8-16/h3-5,8,17-18H,6-7,9-13H2,1-2H3/t17-,18+/m0/s1
InChIKeyCYQDBDUMEHGQEM-ZWKOTPCHSA-N
XLogP3.38
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124835135
3,5-dimethyl-4-[[2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-oxazole
CID 131697561
4-[(1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)methyl]-3,5-dimethyl-1,2-oxazole
CID 75461514
(1R,5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(3-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one
CID 146118109
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 75527446
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol
CID 56828639
5-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131658032
(3S,4S)-1-[(3-fluorophenyl)methyl]-3-methylpiperidin-4-ol
CID 129393398
4-[[(3aS,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 97452960
4-[[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 124793779
2-[(3-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131662432
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]-N-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 97447831

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,7aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[(3aR,7aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole (CID 124834944) is 4-[[(3aR,7aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[(3aR,7aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[(3aR,7aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1CN1CC[C@H]2CN(Cc3cccc(F)c3)C[C@H]2C1.
What is the InChIKey of 4-[[(3aR,7aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is CYQDBDUMEHGQEM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H26FN3O/c1-14-20(15(2)25-22-14)13-23-7-6-17-10-24(12-18(17)11-23)9-16-4-3-5-19(21)8-16/h3-5,8,17-18H,6-7,9-13H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of 4-[[(3aR,7aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole?
4-[[(3aR,7aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 343.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,7aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 124834944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).