1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-methoxypropan-1-one

C19H27FN2O2 — CID 155999217

IUPAC1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1ccc(F)cc1
InChIInChI=1S/C19H27FN2O2/c1-19(2)13-17-16(22(19)15-8-6-14(20)7-9-15)5-4-11-21(17)18(23)10-12-24-3/h6-9,16-17H,4-5,10-13H2,1-3H3/t16-,17-/m0/s1
InChIKeyQRMXIKUIZDZDPQ-IRXDYDNUSA-N
MW334.44 g/mol
LogP3.21
Rot. Bonds4

About 1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-methoxypropan-1-one

1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-methoxypropan-1-one (PubChem CID 155999217) has the molecular formula C19H27FN2O2 and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-methoxypropan-1-one
PubChem CID155999217
Molecular FormulaC19H27FN2O2
Molecular Weight334.44 g/mol
Exact Mass334.21
IUPAC Name1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1ccc(F)cc1
InChIInChI=1S/C19H27FN2O2/c1-19(2)13-17-16(22(19)15-8-6-14(20)7-9-15)5-4-11-21(17)18(23)10-12-24-3/h6-9,16-17H,4-5,10-13H2,1-3H3/t16-,17-/m0/s1
InChIKeyQRMXIKUIZDZDPQ-IRXDYDNUSA-N
XLogP3.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-methoxypropan-1-one with MolForge

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Related Compounds

1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 155999192
1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 155999197
1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-2-ethylbutan-1-one
CID 155999207
[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(2-fluorophenyl)methanone
CID 155999241
[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone
CID 155999244
1-[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-2-(2-methoxyphenyl)ethanone
CID 155999822
1-[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-2-(3-fluorophenyl)ethanone
CID 155999829
[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone
CID 155999258
4-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-4-carbonyl]-6-methyl-1H-pyrimidin-2-one
CID 155999269
1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-methoxypropan-1-one
CID 155999886
3-methoxy-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 98758074
1-[2-(2-hydroxycyclopentyl)piperidin-1-yl]-3-methoxypropan-1-one
CID 79545002

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-methoxypropan-1-one (CID 155999217) is 1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1ccc(F)cc1.
What is the InChIKey of 1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-methoxypropan-1-one?
The InChIKey is QRMXIKUIZDZDPQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H27FN2O2/c1-19(2)13-17-16(22(19)15-8-6-14(20)7-9-15)5-4-11-21(17)18(23)10-12-24-3/h6-9,16-17H,4-5,10-13H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of 1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-methoxypropan-1-one?
1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-methoxypropan-1-one has a molecular weight of 334.44 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 155999217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).