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

C30H27F2N3O4 — CID 98365919

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

N-[(4-fluorophenyl)methyl]-2-[[(1R)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide (PubChem CID 98365919) has the molecular formula C30H27F2N3O4 and a molecular weight of 531.56 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[[(1R)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-[[(1R)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 98365919
• Molecular Formula: C30H27F2N3O4
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.20
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-[[(1R)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
• SMILES: CCC(=O)N1CCc2ccc(OCc3nc(C(=O)NCc4ccc(F)cc4)co3)cc2[C@H]1c1cccc(F)c1
• InChI: InChI=1S/C30H27F2N3O4/c1-2-28(36)35-13-12-20-8-11-24(15-25(20)29(35)21-4-3-5-23(32)14-21)38-18-27-34-26(17-39-27)30(37)33-16-19-6-9-22(31)10-7-19/h3-11,14-15,17,29H,2,12-13,16,18H2,1H3,(H,33,37)/t29-/m1/s1
• InChIKey: JGETXDAGOAZBTL-GDLZYMKVSA-N
• XLogP: 5.35
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[(1R)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 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) is N-[(4-fluorophenyl)methyl]-2-[[(1R)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[[(1R)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[[(1R)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide is CCC(=O)N1CCc2ccc(OCc3nc(C(=O)NCc4ccc(F)cc4)co3)cc2[C@H]1c1cccc(F)c1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[[(1R)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide?

The InChIKey is JGETXDAGOAZBTL-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H27F2N3O4/c1-2-28(36)35-13-12-20-8-11-24(15-25(20)29(35)21-4-3-5-23(32)14-21)38-18-27-34-26(17-39-27)30(37)33-16-19-6-9-22(31)10-7-19/h3-11,14-15,17,29H,2,12-13,16,18H2,1H3,(H,33,37)/t29-/m1/s1.

What are the key properties of N-[(4-fluorophenyl)methyl]-2-[[(1R)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide?

N-[(4-fluorophenyl)methyl]-2-[[(1R)-1-(3-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-[(4-fluorophenyl)methyl]-2-[[(1R)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 98365919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).