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

C18H17Cl2FN2O3 — CID 58317696

IUPAC4,6-dichloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one
SMILESCOc1cc(CO)ccc1CN1C(=O)c2c(Cl)nc(Cl)c(F)c2C1(C)C
InChIInChI=1S/C18H17Cl2FN2O3/c1-18(2)13-12(15(19)22-16(20)14(13)21)17(25)23(18)7-10-5-4-9(8-24)6-11(10)26-3/h4-6,24H,7-8H2,1-3H3
InChIKeyNCMVQACDIWHPAC-UHFFFAOYSA-N
MW399.25 g/mol
LogP3.92
Rot. Bonds4

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

4,6-dichloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one (PubChem CID 58317696) has the molecular formula C18H17Cl2FN2O3 and a molecular weight of 399.25 g/mol. Its IUPAC name is 4,6-dichloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name4,6-dichloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one
PubChem CID58317696
Molecular FormulaC18H17Cl2FN2O3
Molecular Weight399.25 g/mol
Exact Mass398.06
IUPAC Name4,6-dichloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one
SMILESCOc1cc(CO)ccc1CN1C(=O)c2c(Cl)nc(Cl)c(F)c2C1(C)C
InChIInChI=1S/C18H17Cl2FN2O3/c1-18(2)13-12(15(19)22-16(20)14(13)21)17(25)23(18)7-10-5-4-9(8-24)6-11(10)26-3/h4-6,24H,7-8H2,1-3H3
InChIKeyNCMVQACDIWHPAC-UHFFFAOYSA-N
XLogP3.92
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 4,6-dichloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one (CID 58317696) is 4,6-dichloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 4,6-dichloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 4,6-dichloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one is COc1cc(CO)ccc1CN1C(=O)c2c(Cl)nc(Cl)c(F)c2C1(C)C.
What is the InChIKey of 4,6-dichloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one?
The InChIKey is NCMVQACDIWHPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2FN2O3/c1-18(2)13-12(15(19)22-16(20)14(13)21)17(25)23(18)7-10-5-4-9(8-24)6-11(10)26-3/h4-6,24H,7-8H2,1-3H3.
What are the key properties of 4,6-dichloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one?
4,6-dichloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one has a molecular weight of 399.25 g/mol, XLogP of 3.92, 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-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethylpyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 58317696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).