(3S)-3-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C30H28FN3O4 — CID 53353893

IUPAC(3S)-3-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCc6ccc(F)cc6C5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C30H28FN3O4/c31-23-9-8-21-12-13-33(16-22(21)14-23)15-19-4-6-20(7-5-19)18-38-27-3-1-2-24-25(27)17-34(30(24)37)26-10-11-28(35)32-29(26)36/h1-9,14,26H,10-13,15-18H2,(H,32,35,36)/t26-/m0/s1
InChIKeyUYNXDTVGSDVFGU-SANMLTNESA-N
MW513.57 g/mol
LogP3.72
Rot. Bonds6

About (3S)-3-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 53353893) has the molecular formula C30H28FN3O4 and a molecular weight of 513.57 g/mol. Its IUPAC name is (3S)-3-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID53353893
Molecular FormulaC30H28FN3O4
Molecular Weight513.57 g/mol
Exact Mass513.21
IUPAC Name(3S)-3-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCc6ccc(F)cc6C5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C30H28FN3O4/c31-23-9-8-21-12-13-33(16-22(21)14-23)15-19-4-6-20(7-5-19)18-38-27-3-1-2-24-25(27)17-34(30(24)37)26-10-11-28(35)32-29(26)36/h1-9,14,26H,10-13,15-18H2,(H,32,35,36)/t26-/m0/s1
InChIKeyUYNXDTVGSDVFGU-SANMLTNESA-N
XLogP3.72
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 53353893) is (3S)-3-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCc6ccc(F)cc6C5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of (3S)-3-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is UYNXDTVGSDVFGU-SANMLTNESA-N. The full InChI is InChI=1S/C30H28FN3O4/c31-23-9-8-21-12-13-33(16-22(21)14-23)15-19-4-6-20(7-5-19)18-38-27-3-1-2-24-25(27)17-34(30(24)37)26-10-11-28(35)32-29(26)36/h1-9,14,26H,10-13,15-18H2,(H,32,35,36)/t26-/m0/s1.
What are the key properties of (3S)-3-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 513.57 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 53353893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).