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

C24H29FN2O2 — CID 155999822

IUPAC1-[(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
SMILESCOc1ccccc1CC(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1cccc(F)c1
InChIInChI=1S/C24H29FN2O2/c1-24(2)16-21-20(27(24)19-10-6-9-18(25)15-19)11-7-13-26(21)23(28)14-17-8-4-5-12-22(17)29-3/h4-6,8-10,12,15,20-21H,7,11,13-14,16H2,1-3H3/t20-,21-/m0/s1
InChIKeyTYCZMMGAYROKFS-SFTDATJTSA-N
MW396.51 g/mol
LogP4.43
Rot. Bonds4

About 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

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 (PubChem CID 155999822) has the molecular formula C24H29FN2O2 and a molecular weight of 396.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID155999822
Molecular FormulaC24H29FN2O2
Molecular Weight396.51 g/mol
Exact Mass396.22
IUPAC Name1-[(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
SMILESCOc1ccccc1CC(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1cccc(F)c1
InChIInChI=1S/C24H29FN2O2/c1-24(2)16-21-20(27(24)19-10-6-9-18(25)15-19)11-7-13-26(21)23(28)14-17-8-4-5-12-22(17)29-3/h4-6,8-10,12,15,20-21H,7,11,13-14,16H2,1-3H3/t20-,21-/m0/s1
InChIKeyTYCZMMGAYROKFS-SFTDATJTSA-N
XLogP4.43
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

CID 10667433
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CID 783653
CID 783653
CID 4783124
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CID 18269413
CID 18269413
CID 16193482
CID 16193482
CID 2971574
CID 2971574
CID 9906454
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CID 11675876
CID 11675876
CID 24854186
CID 24854186

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1CC(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1cccc(F)c1.
What is the InChIKey of 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?
The InChIKey is TYCZMMGAYROKFS-SFTDATJTSA-N. The full InChI is InChI=1S/C24H29FN2O2/c1-24(2)16-21-20(27(24)19-10-6-9-18(25)15-19)11-7-13-26(21)23(28)14-17-8-4-5-12-22(17)29-3/h4-6,8-10,12,15,20-21H,7,11,13-14,16H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 396.51 g/mol, XLogP of 4.43, 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-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 155999822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).