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

C30H28FN3O4 — CID 46058633

IUPACN-benzyl-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)NCc4ccccc4)co3)cc2C1c1ccc(F)cc1
InChIInChI=1S/C30H28FN3O4/c1-2-28(35)34-15-14-21-10-13-24(16-25(21)29(34)22-8-11-23(31)12-9-22)37-19-27-33-26(18-38-27)30(36)32-17-20-6-4-3-5-7-20/h3-13,16,18,29H,2,14-15,17,19H2,1H3,(H,32,36)
InChIKeyOQWNBYPBOSXBNX-UHFFFAOYSA-N
MW513.57 g/mol
LogP5.21
Rot. Bonds8

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

N-benzyl-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide (PubChem CID 46058633) has the molecular formula C30H28FN3O4 and a molecular weight of 513.57 g/mol. Its IUPAC name is N-benzyl-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
PubChem CID46058633
Molecular FormulaC30H28FN3O4
Molecular Weight513.57 g/mol
Exact Mass513.21
IUPAC NameN-benzyl-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)NCc4ccccc4)co3)cc2C1c1ccc(F)cc1
InChIInChI=1S/C30H28FN3O4/c1-2-28(35)34-15-14-21-10-13-24(16-25(21)29(34)22-8-11-23(31)12-9-22)37-19-27-33-26(18-38-27)30(36)32-17-20-6-4-3-5-7-20/h3-13,16,18,29H,2,14-15,17,19H2,1H3,(H,32,36)
InChIKeyOQWNBYPBOSXBNX-UHFFFAOYSA-N
XLogP5.21
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.57
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
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
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-[[(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
N-benzyl-2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 98416856
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
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-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-oxazole-4-carboxamide
CID 46058832

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-benzyl-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide (CID 46058633) is N-benzyl-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-benzyl-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-benzyl-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)NCc4ccccc4)co3)cc2C1c1ccc(F)cc1.
What is the InChIKey of N-benzyl-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is OQWNBYPBOSXBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O4/c1-2-28(35)34-15-14-21-10-13-24(16-25(21)29(34)22-8-11-23(31)12-9-22)37-19-27-33-26(18-38-27)30(36)32-17-20-6-4-3-5-7-20/h3-13,16,18,29H,2,14-15,17,19H2,1H3,(H,32,36).
What are the key properties of N-benzyl-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide?
N-benzyl-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 513.57 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46058633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).