2-[(2R)-3-[8-fluoro-5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide

C23H25FN4O4 — CID 162458421

About 2-[(2R)-3-[8-fluoro-5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide

2-[(2R)-3-[8-fluoro-5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide (PubChem CID 162458421) has the molecular formula C23H25FN4O4 and a molecular weight of 440.48 g/mol. Its IUPAC name is 2-[(2R)-3-[8-fluoro-5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(2R)-3-[8-fluoro-5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide
• PubChem CID: 162458421
• Molecular Formula: C23H25FN4O4
• Molecular Weight: 440.48 g/mol
• Exact Mass: 440.19
• IUPAC Name: 2-[(2R)-3-[8-fluoro-5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide
• SMILES: Cc1c(OCc2cnco2)cc(F)c2c1CCN(C[C@H](O)Cc1cc(C(N)=O)ccn1)C2
• InChI: InChI=1S/C23H25FN4O4/c1-14-19-3-5-28(10-17(29)7-16-6-15(23(25)30)2-4-27-16)11-20(19)21(24)8-22(14)31-12-18-9-26-13-32-18/h2,4,6,8-9,13,17,29H,3,5,7,10-12H2,1H3,(H2,25,30)/t17-/m1/s1
• InChIKey: BVANQKJBMPDCCH-QGZVFWFLSA-N
• XLogP: 2.16
• TPSA: 114.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.48
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-[8-fluoro-5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide?

The IUPAC name of 2-[(2R)-3-[8-fluoro-5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide (CID 162458421) is 2-[(2R)-3-[8-fluoro-5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-[(2R)-3-[8-fluoro-5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide?

The canonical SMILES for 2-[(2R)-3-[8-fluoro-5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide is Cc1c(OCc2cnco2)cc(F)c2c1CCN(C[C@H](O)Cc1cc(C(N)=O)ccn1)C2.

What is the InChIKey of 2-[(2R)-3-[8-fluoro-5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide?

The InChIKey is BVANQKJBMPDCCH-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25FN4O4/c1-14-19-3-5-28(10-17(29)7-16-6-15(23(25)30)2-4-27-16)11-20(19)21(24)8-22(14)31-12-18-9-26-13-32-18/h2,4,6,8-9,13,17,29H,3,5,7,10-12H2,1H3,(H2,25,30)/t17-/m1/s1.

What are the key properties of 2-[(2R)-3-[8-fluoro-5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide?

2-[(2R)-3-[8-fluoro-5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-3-[8-fluoro-5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide is sourced from PubChem (CID 162458421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).