1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-2-(4-propoxyphenyl)ethanone

C24H29FN2O2 — CID 92587437

IUPAC1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-2-(4-propoxyphenyl)ethanone
SMILESCCCOc1ccc(CC(=O)N2CCC[C@H]3NC[C@H](c4ccc(F)cc4)[C@H]32)cc1
InChIInChI=1S/C24H29FN2O2/c1-2-14-29-20-11-5-17(6-12-20)15-23(28)27-13-3-4-22-24(27)21(16-26-22)18-7-9-19(25)10-8-18/h5-12,21-22,24,26H,2-4,13-16H2,1H3/t21-,22-,24-/m1/s1
InChIKeyKUVCQEPKCJHSBL-CQOQZXRMSA-N
MW396.51 g/mol
LogP3.90
Rot. Bonds6

About 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-2-(4-propoxyphenyl)ethanone

1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-2-(4-propoxyphenyl)ethanone (PubChem CID 92587437) has the molecular formula C24H29FN2O2 and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-2-(4-propoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-2-(4-propoxyphenyl)ethanone
PubChem CID92587437
Molecular FormulaC24H29FN2O2
Molecular Weight396.51 g/mol
Exact Mass396.22
IUPAC Name1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-2-(4-propoxyphenyl)ethanone
SMILESCCCOc1ccc(CC(=O)N2CCC[C@H]3NC[C@H](c4ccc(F)cc4)[C@H]32)cc1
InChIInChI=1S/C24H29FN2O2/c1-2-14-29-20-11-5-17(6-12-20)15-23(28)27-13-3-4-22-24(27)21(16-26-22)18-7-9-19(25)10-8-18/h5-12,21-22,24,26H,2-4,13-16H2,1H3/t21-,22-,24-/m1/s1
InChIKeyKUVCQEPKCJHSBL-CQOQZXRMSA-N
XLogP3.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-2-(4-propoxyphenyl)ethanone with MolForge

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Related Compounds

[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-(2-methoxyphenyl)methanone
CID 92601171
2-[4-(4-fluorophenoxy)phenyl]-1-(2-methylpyrrolidin-1-yl)ethanone
CID 170963359
2-(4-fluorophenyl)-1-[(4-propoxyphenyl)methyl]pyrrolidine
CID 20895915
1-[2-(4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 16796004
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 75841513
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 94080642
2-(4-ethoxyphenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61408770
4-(4-fluorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 66261072
1-(2-cyclobutylpyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110871905
N-[4-[3-(dimethylamino)propoxy]phenyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide
CID 86898399
4-(4-fluorophenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]butan-1-one
CID 86952883
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 51075833

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-2-(4-propoxyphenyl)ethanone?
The IUPAC name of 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-2-(4-propoxyphenyl)ethanone (CID 92587437) is 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-2-(4-propoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-2-(4-propoxyphenyl)ethanone?
The canonical SMILES for 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-2-(4-propoxyphenyl)ethanone is CCCOc1ccc(CC(=O)N2CCC[C@H]3NC[C@H](c4ccc(F)cc4)[C@H]32)cc1.
What is the InChIKey of 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-2-(4-propoxyphenyl)ethanone?
The InChIKey is KUVCQEPKCJHSBL-CQOQZXRMSA-N. The full InChI is InChI=1S/C24H29FN2O2/c1-2-14-29-20-11-5-17(6-12-20)15-23(28)27-13-3-4-22-24(27)21(16-26-22)18-7-9-19(25)10-8-18/h5-12,21-22,24,26H,2-4,13-16H2,1H3/t21-,22-,24-/m1/s1.
What are the key properties of 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-2-(4-propoxyphenyl)ethanone?
1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-2-(4-propoxyphenyl)ethanone has a molecular weight of 396.51 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-2-(4-propoxyphenyl)ethanone is sourced from PubChem (CID 92587437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).