6-fluoro-2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-1-one

C33H30FN3O4 — CID 70167174

IUPAC6-fluoro-2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCOc1ccc(N2Cc3ccc(CN4Cc5cnc(F)cc5C4=O)cc3C2=O)cc1OC(C)CCc1ccccc1
InChIInChI=1S/C33H30FN3O4/c1-21(8-9-22-6-4-3-5-7-22)41-30-15-26(12-13-29(30)40-2)37-20-24-11-10-23(14-27(24)33(37)39)18-36-19-25-17-35-31(34)16-28(25)32(36)38/h3-7,10-17,21H,8-9,18-20H2,1-2H3
InChIKeyXCOZWTAWTJMWMD-UHFFFAOYSA-N
MW551.62 g/mol
LogP5.95
Rot. Bonds9

About 6-fluoro-2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-1-one

6-fluoro-2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 70167174) has the molecular formula C33H30FN3O4 and a molecular weight of 551.62 g/mol. Its IUPAC name is 6-fluoro-2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name6-fluoro-2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID70167174
Molecular FormulaC33H30FN3O4
Molecular Weight551.62 g/mol
Exact Mass551.22
IUPAC Name6-fluoro-2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCOc1ccc(N2Cc3ccc(CN4Cc5cnc(F)cc5C4=O)cc3C2=O)cc1OC(C)CCc1ccccc1
InChIInChI=1S/C33H30FN3O4/c1-21(8-9-22-6-4-3-5-7-22)41-30-15-26(12-13-29(30)40-2)37-20-24-11-10-23(14-27(24)33(37)39)18-36-19-25-17-35-31(34)16-28(25)32(36)38/h3-7,10-17,21H,8-9,18-20H2,1-2H3
InChIKeyXCOZWTAWTJMWMD-UHFFFAOYSA-N
XLogP5.95
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.62
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-fluoro-2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 6-fluoro-2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 70167174) is 6-fluoro-2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 6-fluoro-2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 6-fluoro-2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-1-one is COc1ccc(N2Cc3ccc(CN4Cc5cnc(F)cc5C4=O)cc3C2=O)cc1OC(C)CCc1ccccc1.
What is the InChIKey of 6-fluoro-2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is XCOZWTAWTJMWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O4/c1-21(8-9-22-6-4-3-5-7-22)41-30-15-26(12-13-29(30)40-2)37-20-24-11-10-23(14-27(24)33(37)39)18-36-19-25-17-35-31(34)16-28(25)32(36)38/h3-7,10-17,21H,8-9,18-20H2,1-2H3.
What are the key properties of 6-fluoro-2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
6-fluoro-2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 551.62 g/mol, XLogP of 5.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 70167174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).