N,N-diethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C23H27FN2O3 — CID 4568867

IUPACN,N-diethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCN(CC)C(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1
InChIInChI=1S/C23H27FN2O3/c1-4-25(5-2)23(28)20-18-8-6-7-9-19(18)22(27)26(14-15-29-3)21(20)16-10-12-17(24)13-11-16/h6-13,20-21H,4-5,14-15H2,1-3H3
InChIKeyJWPXOJULMPCXSC-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.62
Rot. Bonds7

About N,N-diethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N,N-diethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 4568867) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is N,N-diethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID4568867
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC NameN,N-diethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCN(CC)C(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1
InChIInChI=1S/C23H27FN2O3/c1-4-25(5-2)23(28)20-18-8-6-7-9-19(18)22(27)26(14-15-29-3)21(20)16-10-12-17(24)13-11-16/h6-13,20-21H,4-5,14-15H2,1-3H3
InChIKeyJWPXOJULMPCXSC-UHFFFAOYSA-N
XLogP3.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N,N-diethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 4568867) is N,N-diethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N,N-diethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N,N-diethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CCN(CC)C(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1.
What is the InChIKey of N,N-diethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is JWPXOJULMPCXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-4-25(5-2)23(28)20-18-8-6-7-9-19(18)22(27)26(14-15-29-3)21(20)16-10-12-17(24)13-11-16/h6-13,20-21H,4-5,14-15H2,1-3H3.
What are the key properties of N,N-diethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N,N-diethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 4568867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).