3-(4-fluorophenyl)-2-(2-methoxyethyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C23H22FN3O4 — CID 4076694

IUPAC3-(4-fluorophenyl)-2-(2-methoxyethyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2cc(C)on2)C1c1ccc(F)cc1
InChIInChI=1S/C23H22FN3O4/c1-14-13-19(26-31-14)25-22(28)20-17-5-3-4-6-18(17)23(29)27(11-12-30-2)21(20)15-7-9-16(24)10-8-15/h3-10,13,20-21H,11-12H2,1-2H3,(H,25,26,28)
InChIKeyPFEIINOJZPIFLQ-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.69
Rot. Bonds6

About 3-(4-fluorophenyl)-2-(2-methoxyethyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

3-(4-fluorophenyl)-2-(2-methoxyethyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 4076694) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-(2-methoxyethyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-(2-methoxyethyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID4076694
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name3-(4-fluorophenyl)-2-(2-methoxyethyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2cc(C)on2)C1c1ccc(F)cc1
InChIInChI=1S/C23H22FN3O4/c1-14-13-19(26-31-14)25-22(28)20-17-5-3-4-6-18(17)23(29)27(11-12-30-2)21(20)15-7-9-16(24)10-8-15/h3-10,13,20-21H,11-12H2,1-2H3,(H,25,26,28)
InChIKeyPFEIINOJZPIFLQ-UHFFFAOYSA-N
XLogP3.69
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-(2-methoxyethyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-2-(2-methoxyethyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 4076694) is 3-(4-fluorophenyl)-2-(2-methoxyethyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-2-(2-methoxyethyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-2-(2-methoxyethyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2ccccc2C(C(=O)Nc2cc(C)on2)C1c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-(2-methoxyethyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is PFEIINOJZPIFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4/c1-14-13-19(26-31-14)25-22(28)20-17-5-3-4-6-18(17)23(29)27(11-12-30-2)21(20)15-7-9-16(24)10-8-15/h3-10,13,20-21H,11-12H2,1-2H3,(H,25,26,28).
What are the key properties of 3-(4-fluorophenyl)-2-(2-methoxyethyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
3-(4-fluorophenyl)-2-(2-methoxyethyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 423.44 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-(2-methoxyethyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 4076694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).