N-[(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]-N-phenylformamide

C33H39FN2O5Si — CID 23817325

IUPACN-[(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]-N-phenylformamide
SMILESCO[C@H]1c2cc(N(C=O)c3ccccc3)ccc2O[C@@H](C(CC(=O)N2Cc3ccccc3C[C@H]2CO)[Si](C)(C)F)[C@@H]1C
InChIInChI=1S/C33H39FN2O5Si/c1-22-32(40-2)28-17-26(36(21-38)25-12-6-5-7-13-25)14-15-29(28)41-33(22)30(42(3,4)34)18-31(39)35-19-24-11-9-8-10-23(24)16-27(35)20-37/h5-15,17,21-22,27,30,32-33,37H,16,18-20H2,1-4H3/t22-,27+,30?,32-,33-/m1/s1
InChIKeyBUNWHIFLWJNTII-KTBWHFECSA-N
MW590.77 g/mol
LogP5.95
Rot. Bonds9

About N-[(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]-N-phenylformamide

N-[(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]-N-phenylformamide (PubChem CID 23817325) has the molecular formula C33H39FN2O5Si and a molecular weight of 590.77 g/mol. Its IUPAC name is N-[(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]-N-phenylformamide.

Molecular Properties

Compound NameN-[(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]-N-phenylformamide
PubChem CID23817325
Molecular FormulaC33H39FN2O5Si
Molecular Weight590.77 g/mol
Exact Mass590.26
IUPAC NameN-[(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]-N-phenylformamide
SMILESCO[C@H]1c2cc(N(C=O)c3ccccc3)ccc2O[C@@H](C(CC(=O)N2Cc3ccccc3C[C@H]2CO)[Si](C)(C)F)[C@@H]1C
InChIInChI=1S/C33H39FN2O5Si/c1-22-32(40-2)28-17-26(36(21-38)25-12-6-5-7-13-25)14-15-29(28)41-33(22)30(42(3,4)34)18-31(39)35-19-24-11-9-8-10-23(24)16-27(35)20-37/h5-15,17,21-22,27,30,32-33,37H,16,18-20H2,1-4H3/t22-,27+,30?,32-,33-/m1/s1
InChIKeyBUNWHIFLWJNTII-KTBWHFECSA-N
XLogP5.95
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.77
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(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]-N-phenylformamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
N-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-N-phenylformamide
CID 23817335
4-[(2S,3S,4S)-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]-1,4-benzoxazin-3-one
CID 23788507
2-[(2S,3S,4S)-2-[1-[hydroxy(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]phthalazin-1-one
CID 23759554
2-[(2R,3R,4R)-2-[1-[hydroxy(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]-6-phenyl-4,5-dihydropyridazin-3-one
CID 23873888
3-[fluoro(dimethyl)silyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2R,3R,4R)-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]propan-1-one
CID 23901745
N-[(2R,3R,4R)-2-[3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-4-methoxybenzamide
CID 23845905
3-[(2R,3R,4R)-2-[3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 23817322
4-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1,4-benzoxazin-3-one
CID 23873924
5-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzo[b][1,4]benzoxazepin-6-one
CID 23845939
N-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzamide
CID 23873927
N-benzyl-3-[fluoro(dimethyl)silyl]-N-(2-hydroxyethyl)-3-[(2S,3S,4S)-4-methoxy-3-methyl-6-(3-oxo-1,4-benzoxazin-4-yl)-3,4-dihydro-2H-chromen-2-yl]propanamide
CID 23957596

Frequently Asked Questions

What is the IUPAC name of N-[(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]-N-phenylformamide?
The IUPAC name of N-[(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]-N-phenylformamide (CID 23817325) is N-[(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]-N-phenylformamide.
What is the SMILES notation for N-[(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]-N-phenylformamide?
The canonical SMILES for N-[(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]-N-phenylformamide is CO[C@H]1c2cc(N(C=O)c3ccccc3)ccc2O[C@@H](C(CC(=O)N2Cc3ccccc3C[C@H]2CO)[Si](C)(C)F)[C@@H]1C.
What is the InChIKey of N-[(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]-N-phenylformamide?
The InChIKey is BUNWHIFLWJNTII-KTBWHFECSA-N. The full InChI is InChI=1S/C33H39FN2O5Si/c1-22-32(40-2)28-17-26(36(21-38)25-12-6-5-7-13-25)14-15-29(28)41-33(22)30(42(3,4)34)18-31(39)35-19-24-11-9-8-10-23(24)16-27(35)20-37/h5-15,17,21-22,27,30,32-33,37H,16,18-20H2,1-4H3/t22-,27+,30?,32-,33-/m1/s1.
What are the key properties of N-[(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]-N-phenylformamide?
N-[(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]-N-phenylformamide has a molecular weight of 590.77 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(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]-N-phenylformamide is sourced from PubChem (CID 23817325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).