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

C21H31FN2O — CID 155999207

IUPAC1-[(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
SMILESCCC(CC)C(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1ccc(F)cc1
InChIInChI=1S/C21H31FN2O/c1-5-15(6-2)20(25)23-13-7-8-18-19(23)14-21(3,4)24(18)17-11-9-16(22)10-12-17/h9-12,15,18-19H,5-8,13-14H2,1-4H3/t18-,19-/m0/s1
InChIKeyIIRVGBZQLGHVAH-OALUTQOASA-N
MW346.49 g/mol
LogP4.61
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]-2-ethylbutan-1-one

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 (PubChem CID 155999207) has the molecular formula C21H31FN2O and a molecular weight of 346.49 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]-2-ethylbutan-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]-2-ethylbutan-1-one
PubChem CID155999207
Molecular FormulaC21H31FN2O
Molecular Weight346.49 g/mol
Exact Mass346.24
IUPAC Name1-[(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
SMILESCCC(CC)C(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1ccc(F)cc1
InChIInChI=1S/C21H31FN2O/c1-5-15(6-2)20(25)23-13-7-8-18-19(23)14-21(3,4)24(18)17-11-9-16(22)10-12-17/h9-12,15,18-19H,5-8,13-14H2,1-4H3/t18-,19-/m0/s1
InChIKeyIIRVGBZQLGHVAH-OALUTQOASA-N
XLogP4.61
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 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-methoxypropan-1-one
CID 155999217
[(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-(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
[(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-[(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
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
2-ethyl-1-(2-pyrrolidin-2-ylpyrrolidin-1-yl)butan-1-one
CID 62274755
[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(1-propylpyrazol-4-yl)methanone
CID 155999851
1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-piperidin-1-ylethanone
CID 155999295

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]-2-ethylbutan-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]-2-ethylbutan-1-one (CID 155999207) is 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.
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]-2-ethylbutan-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]-2-ethylbutan-1-one is CCC(CC)C(=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]-2-ethylbutan-1-one?
The InChIKey is IIRVGBZQLGHVAH-OALUTQOASA-N. The full InChI is InChI=1S/C21H31FN2O/c1-5-15(6-2)20(25)23-13-7-8-18-19(23)14-21(3,4)24(18)17-11-9-16(22)10-12-17/h9-12,15,18-19H,5-8,13-14H2,1-4H3/t18-,19-/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]-2-ethylbutan-1-one?
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 has a molecular weight of 346.49 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 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]-2-ethylbutan-1-one is sourced from PubChem (CID 155999207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).