4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one

C16H13Cl2FN2O3 — CID 58317638

IUPAC4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCOc1ccc(CN2Cc3c(F)c(Cl)nc(Cl)c3C2=O)c(CO)c1
InChIInChI=1S/C16H13Cl2FN2O3/c1-24-10-3-2-8(9(4-10)7-22)5-21-6-11-12(16(21)23)14(17)20-15(18)13(11)19/h2-4,22H,5-7H2,1H3
InChIKeyXKQNNWZSHMWFGY-UHFFFAOYSA-N
MW371.20 g/mol
LogP3.18
Rot. Bonds4

About 4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one

4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 58317638) has the molecular formula C16H13Cl2FN2O3 and a molecular weight of 371.20 g/mol. Its IUPAC name is 4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID58317638
Molecular FormulaC16H13Cl2FN2O3
Molecular Weight371.20 g/mol
Exact Mass370.03
IUPAC Name4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCOc1ccc(CN2Cc3c(F)c(Cl)nc(Cl)c3C2=O)c(CO)c1
InChIInChI=1S/C16H13Cl2FN2O3/c1-24-10-3-2-8(9(4-10)7-22)5-21-6-11-12(16(21)23)14(17)20-15(18)13(11)19/h2-4,22H,5-7H2,1H3
InChIKeyXKQNNWZSHMWFGY-UHFFFAOYSA-N
XLogP3.18
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.20
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4,6-dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H,2H,3H-pyrrolo[3,4-c]pyridin-3-one
CID 58317575
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 58317671
4,6-Dichloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one
CID 58317696
4,6-Dichloro-2-(3,5-dimethoxybenzyl)-7-fluoro-1-methyl-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 58317731
4,6-dichloro-2-(2,4-dimethoxybenzyl)-7-fluoro-1,1-dimethyl-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 86654744
4,6-Dichloro-2-(2,4-dimethoxybenzyl)-7-fluoro-1-methyl-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 86727251
4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one
CID 90295965
2,6-Dichloro-5-fluoro-4-[[2-(hydroxymethyl)-4-methoxyphenyl]methyliminomethyl]pyridine-3-carboxylic acid
CID 90295966
4-chloro-2-(2,6-difluorophenyl)-6-[(4-methoxy-2-methylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 148286702
4,6-dichloro-7-fluoro-2-[(3-methoxy-5-methylphenyl)methyl]-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one
CID 164044166
4,6-Dichloro-3-hydroxy-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)pyrrolo[3,4-c]pyridin-1-one
CID 166822285
2,4-dichloro-6-[(4-methoxy-2-methylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 161520840

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one (CID 58317638) is 4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one is COc1ccc(CN2Cc3c(F)c(Cl)nc(Cl)c3C2=O)c(CO)c1.
What is the InChIKey of 4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is XKQNNWZSHMWFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FN2O3/c1-24-10-3-2-8(9(4-10)7-22)5-21-6-11-12(16(21)23)14(17)20-15(18)13(11)19/h2-4,22H,5-7H2,1H3.
What are the key properties of 4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?
4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 371.20 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 58317638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).