6-[2-amino-6-fluoro-5-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

C22H20FN3O3 — CID 166094041

IUPAC6-[2-amino-6-fluoro-5-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1ccc(-c2cc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)cc1CO
InChIInChI=1S/C22H20FN3O3/c1-29-19-5-3-12(9-15(19)11-27)17-10-18(21(24)26-20(17)23)13-2-4-16-14(8-13)6-7-25-22(16)28/h2-5,8-10,27H,6-7,11H2,1H3,(H2,24,26)(H,25,28)
InChIKeyFXMLAUVRHOZYLL-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.92
Rot. Bonds4

About 6-[2-amino-6-fluoro-5-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-6-fluoro-5-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166094041) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 6-[2-amino-6-fluoro-5-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-6-fluoro-5-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166094041
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name6-[2-amino-6-fluoro-5-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1ccc(-c2cc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)cc1CO
InChIInChI=1S/C22H20FN3O3/c1-29-19-5-3-12(9-15(19)11-27)17-10-18(21(24)26-20(17)23)13-2-4-16-14(8-13)6-7-25-22(16)28/h2-5,8-10,27H,6-7,11H2,1H3,(H2,24,26)(H,25,28)
InChIKeyFXMLAUVRHOZYLL-UHFFFAOYSA-N
XLogP2.92
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 6-[2-amino-6-fluoro-5-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-6-fluoro-5-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166094041) is 6-[2-amino-6-fluoro-5-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-6-fluoro-5-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-6-fluoro-5-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is COc1ccc(-c2cc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)cc1CO.
What is the InChIKey of 6-[2-amino-6-fluoro-5-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is FXMLAUVRHOZYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-29-19-5-3-12(9-15(19)11-27)17-10-18(21(24)26-20(17)23)13-2-4-16-14(8-13)6-7-25-22(16)28/h2-5,8-10,27H,6-7,11H2,1H3,(H2,24,26)(H,25,28).
What are the key properties of 6-[2-amino-6-fluoro-5-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-amino-6-fluoro-5-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 393.42 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-6-fluoro-5-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166094041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).