[(1S)-1-(4-fluorophenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone

C29H26FN3O5S — CID 98406902

IUPAC[(1S)-1-(4-fluorophenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone
SMILESO=C(c1csc(COc2ccc3c(c2)[C@H](c2ccc(F)cc2)N(C(=O)c2ccco2)CC3)n1)N1CCOCC1
InChIInChI=1S/C29H26FN3O5S/c30-21-6-3-20(4-7-21)27-23-16-22(8-5-19(23)9-10-33(27)29(35)25-2-1-13-37-25)38-17-26-31-24(18-39-26)28(34)32-11-14-36-15-12-32/h1-8,13,16,18,27H,9-12,14-15,17H2/t27-/m0/s1
InChIKeyQWKZJNOMHNPLBV-MHZLTWQESA-N
MW547.61 g/mol
LogP4.71
Rot. Bonds6

About [(1S)-1-(4-fluorophenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone

[(1S)-1-(4-fluorophenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone (PubChem CID 98406902) has the molecular formula C29H26FN3O5S and a molecular weight of 547.61 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone
PubChem CID98406902
Molecular FormulaC29H26FN3O5S
Molecular Weight547.61 g/mol
Exact Mass547.16
IUPAC Name[(1S)-1-(4-fluorophenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone
SMILESO=C(c1csc(COc2ccc3c(c2)[C@H](c2ccc(F)cc2)N(C(=O)c2ccco2)CC3)n1)N1CCOCC1
InChIInChI=1S/C29H26FN3O5S/c30-21-6-3-20(4-7-21)27-23-16-22(8-5-19(23)9-10-33(27)29(35)25-2-1-13-37-25)38-17-26-31-24(18-39-26)28(34)32-11-14-36-15-12-32/h1-8,13,16,18,27H,9-12,14-15,17H2/t27-/m0/s1
InChIKeyQWKZJNOMHNPLBV-MHZLTWQESA-N
XLogP4.71
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S)-1-(4-fluorophenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone with MolForge

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Related Compounds

2-[[(1R)-1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 98373258
N-(4-fluorophenyl)-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 42866813
cyclopropyl-[1-(4-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 42860584
N,N-diethyl-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 42860617
N-ethyl-2-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 92997501
3-methyl-1-[7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 46058082
cyclopropyl-[1-(4-fluorophenyl)-7-[[4-(thiomorpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 42860586
3-methyl-1-[(1R)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 93335748
1-[(1S)-1-(4-fluorophenyl)-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 98185055
2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 46057939
1-[(1R)-1-(3-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 93335851
N-benzyl-5-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42860704

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone?
The IUPAC name of [(1S)-1-(4-fluorophenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone (CID 98406902) is [(1S)-1-(4-fluorophenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone is O=C(c1csc(COc2ccc3c(c2)[C@H](c2ccc(F)cc2)N(C(=O)c2ccco2)CC3)n1)N1CCOCC1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone?
The InChIKey is QWKZJNOMHNPLBV-MHZLTWQESA-N. The full InChI is InChI=1S/C29H26FN3O5S/c30-21-6-3-20(4-7-21)27-23-16-22(8-5-19(23)9-10-33(27)29(35)25-2-1-13-37-25)38-17-26-31-24(18-39-26)28(34)32-11-14-36-15-12-32/h1-8,13,16,18,27H,9-12,14-15,17H2/t27-/m0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone?
[(1S)-1-(4-fluorophenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone has a molecular weight of 547.61 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 98406902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).