N-[(3-fluorophenyl)methyl]-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide

C30H27F2N3O4 — CID 46059044

IUPACN-[(3-fluorophenyl)methyl]-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
SMILESCCC(=O)N1CCc2ccc(OCc3nc(C(=O)NCc4cccc(F)c4)co3)cc2C1c1ccc(F)cc1
InChIInChI=1S/C30H27F2N3O4/c1-2-28(36)35-13-12-20-8-11-24(15-25(20)29(35)21-6-9-22(31)10-7-21)38-18-27-34-26(17-39-27)30(37)33-16-19-4-3-5-23(32)14-19/h3-11,14-15,17,29H,2,12-13,16,18H2,1H3,(H,33,37)
InChIKeyAGJFPDZCPXMMRJ-UHFFFAOYSA-N
MW531.56 g/mol
LogP5.35
Rot. Bonds8

About N-[(3-fluorophenyl)methyl]-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide

N-[(3-fluorophenyl)methyl]-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide (PubChem CID 46059044) has the molecular formula C30H27F2N3O4 and a molecular weight of 531.56 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
PubChem CID46059044
Molecular FormulaC30H27F2N3O4
Molecular Weight531.56 g/mol
Exact Mass531.20
IUPAC NameN-[(3-fluorophenyl)methyl]-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
SMILESCCC(=O)N1CCc2ccc(OCc3nc(C(=O)NCc4cccc(F)c4)co3)cc2C1c1ccc(F)cc1
InChIInChI=1S/C30H27F2N3O4/c1-2-28(36)35-13-12-20-8-11-24(15-25(20)29(35)21-6-9-22(31)10-7-21)38-18-27-34-26(17-39-27)30(37)33-16-19-4-3-5-23(32)14-19/h3-11,14-15,17,29H,2,12-13,16,18H2,1H3,(H,33,37)
InChIKeyAGJFPDZCPXMMRJ-UHFFFAOYSA-N
XLogP5.35
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.56
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 46058633
N-[(4-fluorophenyl)methyl]-2-[[(1R)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 98365919
N-(4-fluorophenyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 42861044
2-[[1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42860748
2-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 98273095
2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
CID 42861308
2-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide
CID 93336495
N-(4-methylphenyl)-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 93336591
2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 93335997
2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide
CID 42861266
2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide
CID 46058855
N-(3-fluorophenyl)-5-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42860767

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide (CID 46059044) is N-[(3-fluorophenyl)methyl]-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide is CCC(=O)N1CCc2ccc(OCc3nc(C(=O)NCc4cccc(F)c4)co3)cc2C1c1ccc(F)cc1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is AGJFPDZCPXMMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N3O4/c1-2-28(36)35-13-12-20-8-11-24(15-25(20)29(35)21-6-9-22(31)10-7-21)38-18-27-34-26(17-39-27)30(37)33-16-19-4-3-5-23(32)14-19/h3-11,14-15,17,29H,2,12-13,16,18H2,1H3,(H,33,37).
What are the key properties of N-[(3-fluorophenyl)methyl]-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide?
N-[(3-fluorophenyl)methyl]-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 531.56 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46059044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).