[1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-4-oxoazetidin-2-yl] acetate

C31H39FN2O7Si — CID 23901741

IUPAC[1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-4-oxoazetidin-2-yl] acetate
SMILESCO[C@H]1c2cc(N3C(=O)CC3OC(C)=O)ccc2O[C@@H](C(CC(=O)N2Cc3ccccc3C[C@H]2CO)[Si](C)(C)F)[C@@H]1C
InChIInChI=1S/C31H39FN2O7Si/c1-18-30(39-3)24-13-22(34-28(38)15-29(34)40-19(2)36)10-11-25(24)41-31(18)26(42(4,5)32)14-27(37)33-16-21-9-7-6-8-20(21)12-23(33)17-35/h6-11,13,18,23,26,29-31,35H,12,14-17H2,1-5H3/t18-,23+,26?,29?,30-,31-/m1/s1
InChIKeyBPARLTFSBSTVPI-DRNQXAKESA-N
MW598.74 g/mol
LogP4.28
Rot. Bonds8

About [1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-4-oxoazetidin-2-yl] acetate

[1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-4-oxoazetidin-2-yl] acetate (PubChem CID 23901741) has the molecular formula C31H39FN2O7Si and a molecular weight of 598.74 g/mol. Its IUPAC name is [1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-4-oxoazetidin-2-yl] acetate.

Molecular Properties

Compound Name[1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-4-oxoazetidin-2-yl] acetate
PubChem CID23901741
Molecular FormulaC31H39FN2O7Si
Molecular Weight598.74 g/mol
Exact Mass598.25
IUPAC Name[1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-4-oxoazetidin-2-yl] acetate
SMILESCO[C@H]1c2cc(N3C(=O)CC3OC(C)=O)ccc2O[C@@H](C(CC(=O)N2Cc3ccccc3C[C@H]2CO)[Si](C)(C)F)[C@@H]1C
InChIInChI=1S/C31H39FN2O7Si/c1-18-30(39-3)24-13-22(34-28(38)15-29(34)40-19(2)36)10-11-25(24)41-31(18)26(42(4,5)32)14-27(37)33-16-21-9-7-6-8-20(21)12-23(33)17-35/h6-11,13,18,23,26,29-31,35H,12,14-17H2,1-5H3/t18-,23+,26?,29?,30-,31-/m1/s1
InChIKeyBPARLTFSBSTVPI-DRNQXAKESA-N
XLogP4.28
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.74
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-4-oxoazetidin-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-4-oxoazetidin-2-yl] acetate?
The IUPAC name of [1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-4-oxoazetidin-2-yl] acetate (CID 23901741) is [1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-4-oxoazetidin-2-yl] acetate.
What is the SMILES notation for [1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-4-oxoazetidin-2-yl] acetate?
The canonical SMILES for [1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-4-oxoazetidin-2-yl] acetate is CO[C@H]1c2cc(N3C(=O)CC3OC(C)=O)ccc2O[C@@H](C(CC(=O)N2Cc3ccccc3C[C@H]2CO)[Si](C)(C)F)[C@@H]1C.
What is the InChIKey of [1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-4-oxoazetidin-2-yl] acetate?
The InChIKey is BPARLTFSBSTVPI-DRNQXAKESA-N. The full InChI is InChI=1S/C31H39FN2O7Si/c1-18-30(39-3)24-13-22(34-28(38)15-29(34)40-19(2)36)10-11-25(24)41-31(18)26(42(4,5)32)14-27(37)33-16-21-9-7-6-8-20(21)12-23(33)17-35/h6-11,13,18,23,26,29-31,35H,12,14-17H2,1-5H3/t18-,23+,26?,29?,30-,31-/m1/s1.
What are the key properties of [1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-4-oxoazetidin-2-yl] acetate?
[1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-4-oxoazetidin-2-yl] acetate has a molecular weight of 598.74 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-4-oxoazetidin-2-yl] acetate is sourced from PubChem (CID 23901741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).