1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(3-methoxybenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone

C23H25FN2O3 — CID 92549390

IUPAC1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(3-methoxybenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone
SMILESCOc1cccc(C(=O)N2C[C@H](c3ccc(F)cc3)[C@@H]3[C@H]2CCCN3C(C)=O)c1
InChIInChI=1S/C23H25FN2O3/c1-15(27)25-12-4-7-21-22(25)20(16-8-10-18(24)11-9-16)14-26(21)23(28)17-5-3-6-19(13-17)29-2/h3,5-6,8-11,13,20-22H,4,7,12,14H2,1-2H3/t20-,21-,22-/m1/s1
InChIKeyIRUZKVDROUYIRN-YPAWHYETSA-N
MW396.46 g/mol
LogP3.45
Rot. Bonds3

About 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(3-methoxybenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone

1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(3-methoxybenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone (PubChem CID 92549390) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(3-methoxybenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(3-methoxybenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone
PubChem CID92549390
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(3-methoxybenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone
SMILESCOc1cccc(C(=O)N2C[C@H](c3ccc(F)cc3)[C@@H]3[C@H]2CCCN3C(C)=O)c1
InChIInChI=1S/C23H25FN2O3/c1-15(27)25-12-4-7-21-22(25)20(16-8-10-18(24)11-9-16)14-26(21)23(28)17-5-3-6-19(13-17)29-2/h3,5-6,8-11,13,20-22H,4,7,12,14H2,1-2H3/t20-,21-,22-/m1/s1
InChIKeyIRUZKVDROUYIRN-YPAWHYETSA-N
XLogP3.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-(3-fluorophenyl)methanone
CID 92608310
1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(2-methylpyrazole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone
CID 92549398
(3-fluorophenyl)-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72909186
[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-(3-methoxyphenyl)methanone
CID 92599599
[(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(3-methoxyphenyl)methanone
CID 110137634
(3-methoxyphenyl)-(2-pyrrolidin-2-ylpyrrolidin-1-yl)methanone
CID 62273189
(2S)-1-(3-fluorobenzoyl)-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 51606138
methyl (2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 22212303
methyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 531501
1-[(3S,3aR,7aR)-3-(4-methoxyphenyl)-4-(5-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 92559341
(2,3-dicyclopropylazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 122152021
[2-(aminomethyl)pyrrolidin-1-yl]-(3-methoxyphenyl)methanone;hydrochloride
CID 119634499

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(3-methoxybenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone?
The IUPAC name of 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(3-methoxybenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone (CID 92549390) is 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(3-methoxybenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone.
What is the SMILES notation for 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(3-methoxybenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone?
The canonical SMILES for 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(3-methoxybenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone is COc1cccc(C(=O)N2C[C@H](c3ccc(F)cc3)[C@@H]3[C@H]2CCCN3C(C)=O)c1.
What is the InChIKey of 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(3-methoxybenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone?
The InChIKey is IRUZKVDROUYIRN-YPAWHYETSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-15(27)25-12-4-7-21-22(25)20(16-8-10-18(24)11-9-16)14-26(21)23(28)17-5-3-6-19(13-17)29-2/h3,5-6,8-11,13,20-22H,4,7,12,14H2,1-2H3/t20-,21-,22-/m1/s1.
What are the key properties of 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(3-methoxybenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone?
1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(3-methoxybenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone has a molecular weight of 396.46 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 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-(3-methoxybenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone is sourced from PubChem (CID 92549390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).