2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-chlorophenyl)-1,3-oxazole-4-carboxamide

C28H24ClN3O4 — CID 93337071

IUPAC2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-chlorophenyl)-1,3-oxazole-4-carboxamide
SMILESCC(=O)N1CCc2ccc(OCc3nc(C(=O)Nc4cccc(Cl)c4)co3)cc2[C@H]1c1ccccc1
InChIInChI=1S/C28H24ClN3O4/c1-18(33)32-13-12-19-10-11-23(15-24(19)27(32)20-6-3-2-4-7-20)35-17-26-31-25(16-36-26)28(34)30-22-9-5-8-21(29)14-22/h2-11,14-16,27H,12-13,17H2,1H3,(H,30,34)/t27-/m1/s1
InChIKeyVVEZHKQGJTWLDK-HHHXNRCGSA-N
MW501.97 g/mol
LogP5.65
Rot. Bonds6

About 2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-chlorophenyl)-1,3-oxazole-4-carboxamide

2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-chlorophenyl)-1,3-oxazole-4-carboxamide (PubChem CID 93337071) has the molecular formula C28H24ClN3O4 and a molecular weight of 501.97 g/mol. Its IUPAC name is 2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-chlorophenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-chlorophenyl)-1,3-oxazole-4-carboxamide
PubChem CID93337071
Molecular FormulaC28H24ClN3O4
Molecular Weight501.97 g/mol
Exact Mass501.15
IUPAC Name2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-chlorophenyl)-1,3-oxazole-4-carboxamide
SMILESCC(=O)N1CCc2ccc(OCc3nc(C(=O)Nc4cccc(Cl)c4)co3)cc2[C@H]1c1ccccc1
InChIInChI=1S/C28H24ClN3O4/c1-18(33)32-13-12-19-10-11-23(15-24(19)27(32)20-6-3-2-4-7-20)35-17-26-31-25(16-36-26)28(34)30-22-9-5-8-21(29)14-22/h2-11,14-16,27H,12-13,17H2,1H3,(H,30,34)/t27-/m1/s1
InChIKeyVVEZHKQGJTWLDK-HHHXNRCGSA-N
XLogP5.65
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.97
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(3-chlorophenyl)-1,3-oxazole-4-carboxamide
CID 46059063
N-(3-chlorophenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 42861164
2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 42861154
2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 93336049
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 42860970
2-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 98422255
N-(4-methylphenyl)-2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 46058697
2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide
CID 46058855
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
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-[[2-acetyl-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 42860926
N-(4-fluorophenyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 42861044

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-chlorophenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-chlorophenyl)-1,3-oxazole-4-carboxamide (CID 93337071) is 2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-chlorophenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-chlorophenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-chlorophenyl)-1,3-oxazole-4-carboxamide is CC(=O)N1CCc2ccc(OCc3nc(C(=O)Nc4cccc(Cl)c4)co3)cc2[C@H]1c1ccccc1.
What is the InChIKey of 2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-chlorophenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is VVEZHKQGJTWLDK-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H24ClN3O4/c1-18(33)32-13-12-19-10-11-23(15-24(19)27(32)20-6-3-2-4-7-20)35-17-26-31-25(16-36-26)28(34)30-22-9-5-8-21(29)14-22/h2-11,14-16,27H,12-13,17H2,1H3,(H,30,34)/t27-/m1/s1.
What are the key properties of 2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-chlorophenyl)-1,3-oxazole-4-carboxamide?
2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-chlorophenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 501.97 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-chlorophenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 93337071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).