2-[[7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione

C26H27FN2O3 — CID 90394055

IUPAC2-[[7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
SMILESC[C@H]1CCCC[C@H]1C(=O)N1CCc2ccc(F)cc2C1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H27FN2O3/c1-16-6-2-3-7-19(16)24(30)28-13-12-17-10-11-18(27)14-22(17)23(28)15-29-25(31)20-8-4-5-9-21(20)26(29)32/h4-5,8-11,14,16,19,23H,2-3,6-7,12-13,15H2,1H3/t16-,19+,23?/m0/s1
InChIKeyDUHRKVLXGFHYQM-PHTIXOOCSA-N
MW434.51 g/mol
LogP4.37
Rot. Bonds3

About 2-[[7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione

2-[[7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 90394055) has the molecular formula C26H27FN2O3 and a molecular weight of 434.51 g/mol. Its IUPAC name is 2-[[7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
PubChem CID90394055
Molecular FormulaC26H27FN2O3
Molecular Weight434.51 g/mol
Exact Mass434.20
IUPAC Name2-[[7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
SMILESC[C@H]1CCCC[C@H]1C(=O)N1CCc2ccc(F)cc2C1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H27FN2O3/c1-16-6-2-3-7-19(16)24(30)28-13-12-17-10-11-18(27)14-22(17)23(28)15-29-25(31)20-8-4-5-9-21(20)26(29)32/h4-5,8-11,14,16,19,23H,2-3,6-7,12-13,15H2,1H3/t16-,19+,23?/m0/s1
InChIKeyDUHRKVLXGFHYQM-PHTIXOOCSA-N
XLogP4.37
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione (CID 90394055) is 2-[[7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione is C[C@H]1CCCC[C@H]1C(=O)N1CCc2ccc(F)cc2C1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is DUHRKVLXGFHYQM-PHTIXOOCSA-N. The full InChI is InChI=1S/C26H27FN2O3/c1-16-6-2-3-7-19(16)24(30)28-13-12-17-10-11-18(27)14-22(17)23(28)15-29-25(31)20-8-4-5-9-21(20)26(29)32/h4-5,8-11,14,16,19,23H,2-3,6-7,12-13,15H2,1H3/t16-,19+,23?/m0/s1.
What are the key properties of 2-[[7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
2-[[7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 434.51 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 90394055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).