1-[1-(3-fluorophenyl)-7-[[5-(thiomorpholine-4-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

C28H29FN2O4S — CID 46059202

IUPAC1-[1-(3-fluorophenyl)-7-[[5-(thiomorpholine-4-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCCC(=O)N1CCc2ccc(OCc3ccc(C(=O)N4CCSCC4)o3)cc2C1c1cccc(F)c1
InChIInChI=1S/C28H29FN2O4S/c1-2-26(32)31-11-10-19-6-7-22(17-24(19)27(31)20-4-3-5-21(29)16-20)34-18-23-8-9-25(35-23)28(33)30-12-14-36-15-13-30/h3-9,16-17,27H,2,10-15,18H2,1H3
InChIKeyVZCHJMHFMHKDFC-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.07
Rot. Bonds6

About 1-[1-(3-fluorophenyl)-7-[[5-(thiomorpholine-4-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

1-[1-(3-fluorophenyl)-7-[[5-(thiomorpholine-4-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 46059202) has the molecular formula C28H29FN2O4S and a molecular weight of 508.62 g/mol. Its IUPAC name is 1-[1-(3-fluorophenyl)-7-[[5-(thiomorpholine-4-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-(3-fluorophenyl)-7-[[5-(thiomorpholine-4-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
PubChem CID46059202
Molecular FormulaC28H29FN2O4S
Molecular Weight508.62 g/mol
Exact Mass508.18
IUPAC Name1-[1-(3-fluorophenyl)-7-[[5-(thiomorpholine-4-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCCC(=O)N1CCc2ccc(OCc3ccc(C(=O)N4CCSCC4)o3)cc2C1c1cccc(F)c1
InChIInChI=1S/C28H29FN2O4S/c1-2-26(32)31-11-10-19-6-7-22(17-24(19)27(31)20-4-3-5-21(29)16-20)34-18-23-8-9-25(35-23)28(33)30-12-14-36-15-13-30/h3-9,16-17,27H,2,10-15,18H2,1H3
InChIKeyVZCHJMHFMHKDFC-UHFFFAOYSA-N
XLogP5.07
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3-methylphenyl)-7-[[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 42861298
5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-ylfuran-2-carboxamide
CID 42861280
5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methylphenyl)furan-2-carboxamide
CID 42861017
5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 46058903
N-(3-fluorophenyl)-5-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42860767
1-[(1R)-1-(3-fluorophenyl)-7-[[5-(4-prop-2-enylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 98185050
N-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42861042
5-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-cyclopropylfuran-2-carboxamide
CID 46058920
N,N-diethyl-5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 46059231
cyclopropyl-[(1R)-1-(3-methylphenyl)-7-[[5-(morpholine-4-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 93337108
5-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-phenylfuran-2-carboxamide
CID 42861001
5-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 93336668

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorophenyl)-7-[[5-(thiomorpholine-4-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The IUPAC name of 1-[1-(3-fluorophenyl)-7-[[5-(thiomorpholine-4-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 46059202) is 1-[1-(3-fluorophenyl)-7-[[5-(thiomorpholine-4-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.
What is the SMILES notation for 1-[1-(3-fluorophenyl)-7-[[5-(thiomorpholine-4-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The canonical SMILES for 1-[1-(3-fluorophenyl)-7-[[5-(thiomorpholine-4-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is CCC(=O)N1CCc2ccc(OCc3ccc(C(=O)N4CCSCC4)o3)cc2C1c1cccc(F)c1.
What is the InChIKey of 1-[1-(3-fluorophenyl)-7-[[5-(thiomorpholine-4-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The InChIKey is VZCHJMHFMHKDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O4S/c1-2-26(32)31-11-10-19-6-7-22(17-24(19)27(31)20-4-3-5-21(29)16-20)34-18-23-8-9-25(35-23)28(33)30-12-14-36-15-13-30/h3-9,16-17,27H,2,10-15,18H2,1H3.
What are the key properties of 1-[1-(3-fluorophenyl)-7-[[5-(thiomorpholine-4-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
1-[1-(3-fluorophenyl)-7-[[5-(thiomorpholine-4-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 508.62 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorophenyl)-7-[[5-(thiomorpholine-4-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 46059202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).