2-[(2-fluoro-4-isoquinolin-6-ylphenyl)methyl]-3H-isoindol-1-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one

C65H50F3N9O3 — CID 158962167

IUPAC2-[(2-fluoro-4-isoquinolin-6-ylphenyl)methyl]-3H-isoindol-1-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
SMILESCn1cc(-c2ccc(CN3Cc4ccccc4C3=O)c(F)c2)cn1.Cn1cc2cc(-c3ccc(CN4Cc5ncccc5C4=O)c(F)c3)ccc2n1.O=C1c2ccccc2CN1Cc1ccc(-c2ccc3cnccc3c2)cc1F
InChIInChI=1S/C24H17FN2O.C22H17FN4O.C19H16FN3O/c25-23-12-17(16-5-7-19-13-26-10-9-18(19)11-16)6-8-21(23)15-27-14-20-3-1-2-4-22(20)24(27)28;1-26-11-17-9-14(6-7-20(17)25-26)15-4-5-16(19(23)10-15)12-27-13-21-18(22(27)28)3-2-8-24-21;1-22-10-16(9-21-22)13-6-7-15(18(20)8-13)12-23-11-14-4-2-3-5-17(14)19(23)24/h1-13H,14-15H2;2-11H,12-13H2,1H3;2-10H,11-12H2,1H3
InChIKeyJMTIAAASBITXPN-UHFFFAOYSA-N
MW1062.17 g/mol
LogP12.51
Rot. Bonds9

About 2-[(2-fluoro-4-isoquinolin-6-ylphenyl)methyl]-3H-isoindol-1-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one

2-[(2-fluoro-4-isoquinolin-6-ylphenyl)methyl]-3H-isoindol-1-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 158962167) has the molecular formula C65H50F3N9O3 and a molecular weight of 1062.17 g/mol. Its IUPAC name is 2-[(2-fluoro-4-isoquinolin-6-ylphenyl)methyl]-3H-isoindol-1-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2-fluoro-4-isoquinolin-6-ylphenyl)methyl]-3H-isoindol-1-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
PubChem CID158962167
Molecular FormulaC65H50F3N9O3
Molecular Weight1062.17 g/mol
Exact Mass1061.40
IUPAC Name2-[(2-fluoro-4-isoquinolin-6-ylphenyl)methyl]-3H-isoindol-1-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
SMILESCn1cc(-c2ccc(CN3Cc4ccccc4C3=O)c(F)c2)cn1.Cn1cc2cc(-c3ccc(CN4Cc5ncccc5C4=O)c(F)c3)ccc2n1.O=C1c2ccccc2CN1Cc1ccc(-c2ccc3cnccc3c2)cc1F
InChIInChI=1S/C24H17FN2O.C22H17FN4O.C19H16FN3O/c25-23-12-17(16-5-7-19-13-26-10-9-18(19)11-16)6-8-21(23)15-27-14-20-3-1-2-4-22(20)24(27)28;1-26-11-17-9-14(6-7-20(17)25-26)15-4-5-16(19(23)10-15)12-27-13-21-18(22(27)28)3-2-8-24-21;1-22-10-16(9-21-22)13-6-7-15(18(20)8-13)12-23-11-14-4-2-3-5-17(14)19(23)24/h1-13H,14-15H2;2-11H,12-13H2,1H3;2-10H,11-12H2,1H3
InChIKeyJMTIAAASBITXPN-UHFFFAOYSA-N
XLogP12.51
TPSA122.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.17
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(2-fluoro-4-isoquinolin-6-ylphenyl)methyl]-3H-isoindol-1-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one with MolForge

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Related Compounds

US11597728, Example 434
CID 146455324
US11597728, Example 436
CID 146480884
US10689345, Example 120
CID 155803043
6-[[2,6-difluoro-4-(2-methyl-2H-indazol-4-yl)phenyl]methyl]-6,7-dihydro-5H-Pyrrolo[3,4-b]pyridin-5-one
CID 71555143
6-[[2,6-Difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one
CID 127049132
US11597728, Example 433
CID 146455259
US12473304, Example 95
CID 156828907
US12473304, Example 346
CID 156829379
US12473304, Example 331
CID 156829671
US12473304, Example 376
CID 156829763
US12473304, Example 335
CID 156829941
US11891387, Example 64
CID 156863484

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-4-isoquinolin-6-ylphenyl)methyl]-3H-isoindol-1-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(2-fluoro-4-isoquinolin-6-ylphenyl)methyl]-3H-isoindol-1-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one (CID 158962167) is 2-[(2-fluoro-4-isoquinolin-6-ylphenyl)methyl]-3H-isoindol-1-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2-fluoro-4-isoquinolin-6-ylphenyl)methyl]-3H-isoindol-1-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(2-fluoro-4-isoquinolin-6-ylphenyl)methyl]-3H-isoindol-1-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one is Cn1cc(-c2ccc(CN3Cc4ccccc4C3=O)c(F)c2)cn1.Cn1cc2cc(-c3ccc(CN4Cc5ncccc5C4=O)c(F)c3)ccc2n1.O=C1c2ccccc2CN1Cc1ccc(-c2ccc3cnccc3c2)cc1F.
What is the InChIKey of 2-[(2-fluoro-4-isoquinolin-6-ylphenyl)methyl]-3H-isoindol-1-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is JMTIAAASBITXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O.C22H17FN4O.C19H16FN3O/c25-23-12-17(16-5-7-19-13-26-10-9-18(19)11-16)6-8-21(23)15-27-14-20-3-1-2-4-22(20)24(27)28;1-26-11-17-9-14(6-7-20(17)25-26)15-4-5-16(19(23)10-15)12-27-13-21-18(22(27)28)3-2-8-24-21;1-22-10-16(9-21-22)13-6-7-15(18(20)8-13)12-23-11-14-4-2-3-5-17(14)19(23)24/h1-13H,14-15H2;2-11H,12-13H2,1H3;2-10H,11-12H2,1H3.
What are the key properties of 2-[(2-fluoro-4-isoquinolin-6-ylphenyl)methyl]-3H-isoindol-1-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one?
2-[(2-fluoro-4-isoquinolin-6-ylphenyl)methyl]-3H-isoindol-1-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 1062.17 g/mol, XLogP of 12.51, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-4-isoquinolin-6-ylphenyl)methyl]-3H-isoindol-1-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 158962167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).