(4R)-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-yl-3,4-dihydroisoquinolin-1-one

C24H27ClFN5O4 — CID 155056573

About (4R)-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-yl-3,4-dihydroisoquinolin-1-one

(4R)-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 155056573) has the molecular formula C24H27ClFN5O4 and a molecular weight of 503.96 g/mol. Its IUPAC name is (4R)-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: (4R)-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-yl-3,4-dihydroisoquinolin-1-one
• PubChem CID: 155056573
• Molecular Formula: C24H27ClFN5O4
• Molecular Weight: 503.96 g/mol
• Exact Mass: 503.17
• IUPAC Name: (4R)-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-yl-3,4-dihydroisoquinolin-1-one
• SMILES: CCn1c(CO)nn(-c2cc3c(cc2F)C(=O)N(c2c(C)cnc(OC)c2Cl)C[C@@H]3C(C)C)c1=O
• InChI: InChI=1S/C24H27ClFN5O4/c1-6-29-19(11-32)28-31(24(29)34)18-8-14-15(7-17(18)26)23(33)30(10-16(14)12(2)3)21-13(4)9-27-22(35-5)20(21)25/h7-9,12,16,32H,6,10-11H2,1-5H3/t16-/m1/s1
• InChIKey: KZFJILKEATXBKR-MRXNPFEDSA-N
• XLogP: 3.45
• TPSA: 102.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.96
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-yl-3,4-dihydroisoquinolin-1-one?

The IUPAC name of (4R)-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-yl-3,4-dihydroisoquinolin-1-one (CID 155056573) is (4R)-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-yl-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for (4R)-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-yl-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for (4R)-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-yl-3,4-dihydroisoquinolin-1-one is CCn1c(CO)nn(-c2cc3c(cc2F)C(=O)N(c2c(C)cnc(OC)c2Cl)C[C@@H]3C(C)C)c1=O.

What is the InChIKey of (4R)-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-yl-3,4-dihydroisoquinolin-1-one?

The InChIKey is KZFJILKEATXBKR-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H27ClFN5O4/c1-6-29-19(11-32)28-31(24(29)34)18-8-14-15(7-17(18)26)23(33)30(10-16(14)12(2)3)21-13(4)9-27-22(35-5)20(21)25/h7-9,12,16,32H,6,10-11H2,1-5H3/t16-/m1/s1.

What are the key properties of (4R)-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-yl-3,4-dihydroisoquinolin-1-one?

(4R)-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 503.96 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 155056573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).