1-[5-[(2-chloro-6-fluorophenyl)methyl]-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone

C17H22ClFN2O2 — CID 171142774

IUPAC1-[5-[(2-chloro-6-fluorophenyl)methyl]-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone
SMILESCC(=O)N1CC2CCN(Cc3c(F)cccc3Cl)CC2(CO)C1
InChIInChI=1S/C17H22ClFN2O2/c1-12(23)21-7-13-5-6-20(9-17(13,10-21)11-22)8-14-15(18)3-2-4-16(14)19/h2-4,13,22H,5-11H2,1H3
InChIKeyDDNHKVPAKAMVFH-UHFFFAOYSA-N
MW340.83 g/mol
LogP2.14
Rot. Bonds3

About 1-[5-[(2-chloro-6-fluorophenyl)methyl]-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone

1-[5-[(2-chloro-6-fluorophenyl)methyl]-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone (PubChem CID 171142774) has the molecular formula C17H22ClFN2O2 and a molecular weight of 340.83 g/mol. Its IUPAC name is 1-[5-[(2-chloro-6-fluorophenyl)methyl]-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(2-chloro-6-fluorophenyl)methyl]-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone
PubChem CID171142774
Molecular FormulaC17H22ClFN2O2
Molecular Weight340.83 g/mol
Exact Mass340.14
IUPAC Name1-[5-[(2-chloro-6-fluorophenyl)methyl]-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone
SMILESCC(=O)N1CC2CCN(Cc3c(F)cccc3Cl)CC2(CO)C1
InChIInChI=1S/C17H22ClFN2O2/c1-12(23)21-7-13-5-6-20(9-17(13,10-21)11-22)8-14-15(18)3-2-4-16(14)19/h2-4,13,22H,5-11H2,1H3
InChIKeyDDNHKVPAKAMVFH-UHFFFAOYSA-N
XLogP2.14
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[5-[(2-chloro-6-fluorophenyl)methyl]-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone with MolForge

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 55165198
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25249332
1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 68537453
1-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyrrolidine-3-carboxamide
CID 74237935
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 47035132
4-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine;oxalic acid
CID 163326693
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 155976184
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 3148930
1-[(2-chloro-6-fluorophenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 63124421
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 25246880
1-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanone
CID 756967
N-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide
CID 25249339

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-chloro-6-fluorophenyl)methyl]-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone?
The IUPAC name of 1-[5-[(2-chloro-6-fluorophenyl)methyl]-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone (CID 171142774) is 1-[5-[(2-chloro-6-fluorophenyl)methyl]-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone.
What is the SMILES notation for 1-[5-[(2-chloro-6-fluorophenyl)methyl]-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone?
The canonical SMILES for 1-[5-[(2-chloro-6-fluorophenyl)methyl]-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone is CC(=O)N1CC2CCN(Cc3c(F)cccc3Cl)CC2(CO)C1.
What is the InChIKey of 1-[5-[(2-chloro-6-fluorophenyl)methyl]-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone?
The InChIKey is DDNHKVPAKAMVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O2/c1-12(23)21-7-13-5-6-20(9-17(13,10-21)11-22)8-14-15(18)3-2-4-16(14)19/h2-4,13,22H,5-11H2,1H3.
What are the key properties of 1-[5-[(2-chloro-6-fluorophenyl)methyl]-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone?
1-[5-[(2-chloro-6-fluorophenyl)methyl]-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone has a molecular weight of 340.83 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-chloro-6-fluorophenyl)methyl]-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone is sourced from PubChem (CID 171142774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).