4-fluoro-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-1,3-dihydroisoquinoline-4-carboxamide

C28H27FN4O2 — CID 54585521

IUPAC4-fluoro-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-1,3-dihydroisoquinoline-4-carboxamide
SMILESCc1cccc(CNC(=O)C2(F)CN(Cc3nc(-c4ccccc4)oc3C)Cc3ccccc32)n1
InChIInChI=1S/C28H27FN4O2/c1-19-9-8-13-23(31-19)15-30-27(34)28(29)18-33(16-22-12-6-7-14-24(22)28)17-25-20(2)35-26(32-25)21-10-4-3-5-11-21/h3-14H,15-18H2,1-2H3,(H,30,34)
InChIKeyOWVOOFMBKIVSFO-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.85
Rot. Bonds6

About 4-fluoro-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-1,3-dihydroisoquinoline-4-carboxamide

4-fluoro-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-1,3-dihydroisoquinoline-4-carboxamide (PubChem CID 54585521) has the molecular formula C28H27FN4O2 and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-fluoro-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-1,3-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name4-fluoro-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-1,3-dihydroisoquinoline-4-carboxamide
PubChem CID54585521
Molecular FormulaC28H27FN4O2
Molecular Weight470.55 g/mol
Exact Mass470.21
IUPAC Name4-fluoro-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-1,3-dihydroisoquinoline-4-carboxamide
SMILESCc1cccc(CNC(=O)C2(F)CN(Cc3nc(-c4ccccc4)oc3C)Cc3ccccc32)n1
InChIInChI=1S/C28H27FN4O2/c1-19-9-8-13-23(31-19)15-30-27(34)28(29)18-33(16-22-12-6-7-14-24(22)28)17-25-20(2)35-26(32-25)21-10-4-3-5-11-21/h3-14H,15-18H2,1-2H3,(H,30,34)
InChIKeyOWVOOFMBKIVSFO-UHFFFAOYSA-N
XLogP4.85
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-1,3-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 4-fluoro-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-1,3-dihydroisoquinoline-4-carboxamide (CID 54585521) is 4-fluoro-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-1,3-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 4-fluoro-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-1,3-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 4-fluoro-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-1,3-dihydroisoquinoline-4-carboxamide is Cc1cccc(CNC(=O)C2(F)CN(Cc3nc(-c4ccccc4)oc3C)Cc3ccccc32)n1.
What is the InChIKey of 4-fluoro-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-1,3-dihydroisoquinoline-4-carboxamide?
The InChIKey is OWVOOFMBKIVSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2/c1-19-9-8-13-23(31-19)15-30-27(34)28(29)18-33(16-22-12-6-7-14-24(22)28)17-25-20(2)35-26(32-25)21-10-4-3-5-11-21/h3-14H,15-18H2,1-2H3,(H,30,34).
What are the key properties of 4-fluoro-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-1,3-dihydroisoquinoline-4-carboxamide?
4-fluoro-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-1,3-dihydroisoquinoline-4-carboxamide has a molecular weight of 470.55 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-1,3-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 54585521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).