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

C28H28FN3O3S — CID 42860584

IUPACcyclopropyl-[1-(4-fluorophenyl)-7-[[4-(pyrrolidine-1-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)N1CCCC1
InChIInChI=1S/C28H28FN3O3S/c29-21-8-5-19(6-9-21)26-23-15-22(10-7-18(23)11-14-32(26)27(33)20-3-4-20)35-16-25-30-24(17-36-25)28(34)31-12-1-2-13-31/h5-10,15,17,20,26H,1-4,11-14,16H2
InChIKeyPSXUKSQYIPDXON-UHFFFAOYSA-N
MW505.62 g/mol
LogP4.98
Rot. Bonds6

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

cyclopropyl-[1-(4-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 42860584) has the molecular formula C28H28FN3O3S and a molecular weight of 505.62 g/mol. Its IUPAC name is cyclopropyl-[1-(4-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[1-(4-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID42860584
Molecular FormulaC28H28FN3O3S
Molecular Weight505.62 g/mol
Exact Mass505.18
IUPAC Namecyclopropyl-[1-(4-fluorophenyl)-7-[[4-(pyrrolidine-1-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)N1CCCC1
InChIInChI=1S/C28H28FN3O3S/c29-21-8-5-19(6-9-21)26-23-15-22(10-7-18(23)11-14-32(26)27(33)20-3-4-20)35-16-25-30-24(17-36-25)28(34)31-12-1-2-13-31/h5-10,15,17,20,26H,1-4,11-14,16H2
InChIKeyPSXUKSQYIPDXON-UHFFFAOYSA-N
XLogP4.98
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
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
[(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
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
2-[[2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide
CID 46057512
2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide
CID 93334526
N-benzyl-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 98239662

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[1-(4-fluorophenyl)-7-[[4-(pyrrolidine-1-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-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 42860584) is cyclopropyl-[1-(4-fluorophenyl)-7-[[4-(pyrrolidine-1-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-(pyrrolidine-1-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-(pyrrolidine-1-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)N1CCCC1.
What is the InChIKey of cyclopropyl-[1-(4-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is PSXUKSQYIPDXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3S/c29-21-8-5-19(6-9-21)26-23-15-22(10-7-18(23)11-14-32(26)27(33)20-3-4-20)35-16-25-30-24(17-36-25)28(34)31-12-1-2-13-31/h5-10,15,17,20,26H,1-4,11-14,16H2.
What are the key properties of cyclopropyl-[1-(4-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
cyclopropyl-[1-(4-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 505.62 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[1-(4-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 42860584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).