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

C28H28FN3O3S2 — CID 42860586

IUPACcyclopropyl-[1-(4-fluorophenyl)-7-[[4-(thiomorpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1csc(COc2ccc3c(c2)C(c2ccc(F)cc2)N(C(=O)C2CC2)CC3)n1)N1CCSCC1
InChIInChI=1S/C28H28FN3O3S2/c29-21-6-3-19(4-7-21)26-23-15-22(8-5-18(23)9-10-32(26)27(33)20-1-2-20)35-16-25-30-24(17-37-25)28(34)31-11-13-36-14-12-31/h3-8,15,17,20,26H,1-2,9-14,16H2
InChIKeyVMNZEXFYTMZKMP-UHFFFAOYSA-N
MW537.68 g/mol
LogP4.93
Rot. Bonds6

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

cyclopropyl-[1-(4-fluorophenyl)-7-[[4-(thiomorpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 42860586) has the molecular formula C28H28FN3O3S2 and a molecular weight of 537.68 g/mol. Its IUPAC name is cyclopropyl-[1-(4-fluorophenyl)-7-[[4-(thiomorpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[1-(4-fluorophenyl)-7-[[4-(thiomorpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID42860586
Molecular FormulaC28H28FN3O3S2
Molecular Weight537.68 g/mol
Exact Mass537.16
IUPAC Namecyclopropyl-[1-(4-fluorophenyl)-7-[[4-(thiomorpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1csc(COc2ccc3c(c2)C(c2ccc(F)cc2)N(C(=O)C2CC2)CC3)n1)N1CCSCC1
InChIInChI=1S/C28H28FN3O3S2/c29-21-6-3-19(4-7-21)26-23-15-22(8-5-18(23)9-10-32(26)27(33)20-1-2-20)35-16-25-30-24(17-37-25)28(34)31-11-13-36-14-12-31/h3-8,15,17,20,26H,1-2,9-14,16H2
InChIKeyVMNZEXFYTMZKMP-UHFFFAOYSA-N
XLogP4.93
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.68
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[[2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide
CID 42860223
2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 98239801
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
[(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
2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide
CID 93334360
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-ethyl-N-methyl-1,3-thiazole-4-carboxamide
CID 46058210
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
2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 93335287
N-benzyl-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 98239662
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
N-[(4-fluorophenyl)methyl]-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 98239812

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[1-(4-fluorophenyl)-7-[[4-(thiomorpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of 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) is cyclopropyl-[1-(4-fluorophenyl)-7-[[4-(thiomorpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for cyclopropyl-[1-(4-fluorophenyl)-7-[[4-(thiomorpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for cyclopropyl-[1-(4-fluorophenyl)-7-[[4-(thiomorpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(c1csc(COc2ccc3c(c2)C(c2ccc(F)cc2)N(C(=O)C2CC2)CC3)n1)N1CCSCC1.
What is the InChIKey of cyclopropyl-[1-(4-fluorophenyl)-7-[[4-(thiomorpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is VMNZEXFYTMZKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3S2/c29-21-6-3-19(4-7-21)26-23-15-22(8-5-18(23)9-10-32(26)27(33)20-1-2-20)35-16-25-30-24(17-37-25)28(34)31-11-13-36-14-12-31/h3-8,15,17,20,26H,1-2,9-14,16H2.
What are the key properties of cyclopropyl-[1-(4-fluorophenyl)-7-[[4-(thiomorpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
cyclopropyl-[1-(4-fluorophenyl)-7-[[4-(thiomorpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 537.68 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[1-(4-fluorophenyl)-7-[[4-(thiomorpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 42860586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).