2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one

C27H27FN2O2 — CID 166572551

IUPAC2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one
SMILESCc1ccnc([C@H](C2CC2)N2CCc3c(cc(CO)cc3-c3ccc(F)cc3C)C2=O)c1
InChIInChI=1S/C27H27FN2O2/c1-16-7-9-29-25(11-16)26(19-3-4-19)30-10-8-22-23(21-6-5-20(28)12-17(21)2)13-18(15-31)14-24(22)27(30)32/h5-7,9,11-14,19,26,31H,3-4,8,10,15H2,1-2H3/t26-/m0/s1
InChIKeyNKFZXOPXZMXMQW-SANMLTNESA-N
MW430.52 g/mol
LogP5.15
Rot. Bonds5

About 2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one

2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 166572551) has the molecular formula C27H27FN2O2 and a molecular weight of 430.52 g/mol. Its IUPAC name is 2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID166572551
Molecular FormulaC27H27FN2O2
Molecular Weight430.52 g/mol
Exact Mass430.21
IUPAC Name2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one
SMILESCc1ccnc([C@H](C2CC2)N2CCc3c(cc(CO)cc3-c3ccc(F)cc3C)C2=O)c1
InChIInChI=1S/C27H27FN2O2/c1-16-7-9-29-25(11-16)26(19-3-4-19)30-10-8-22-23(21-6-5-20(28)12-17(21)2)13-18(15-31)14-24(22)27(30)32/h5-7,9,11-14,19,26,31H,3-4,8,10,15H2,1-2H3/t26-/m0/s1
InChIKeyNKFZXOPXZMXMQW-SANMLTNESA-N
XLogP5.15
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.52
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one (CID 166572551) is 2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one is Cc1ccnc([C@H](C2CC2)N2CCc3c(cc(CO)cc3-c3ccc(F)cc3C)C2=O)c1.
What is the InChIKey of 2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is NKFZXOPXZMXMQW-SANMLTNESA-N. The full InChI is InChI=1S/C27H27FN2O2/c1-16-7-9-29-25(11-16)26(19-3-4-19)30-10-8-22-23(21-6-5-20(28)12-17(21)2)13-18(15-31)14-24(22)27(30)32/h5-7,9,11-14,19,26,31H,3-4,8,10,15H2,1-2H3/t26-/m0/s1.
What are the key properties of 2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one?
2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 430.52 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 166572551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).