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

C25H31FN2O3 — CID 4141254

IUPACN-butyl-N-ethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCCN(CC)C(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1
InChIInChI=1S/C25H31FN2O3/c1-4-6-15-27(5-2)25(30)22-20-9-7-8-10-21(20)24(29)28(16-17-31-3)23(22)18-11-13-19(26)14-12-18/h7-14,22-23H,4-6,15-17H2,1-3H3
InChIKeyVSRHOCJZRKDPLT-UHFFFAOYSA-N
MW426.53 g/mol
LogP4.40
Rot. Bonds9

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

N-butyl-N-ethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 4141254) has the molecular formula C25H31FN2O3 and a molecular weight of 426.53 g/mol. Its IUPAC name is N-butyl-N-ethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-butyl-N-ethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID4141254
Molecular FormulaC25H31FN2O3
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC NameN-butyl-N-ethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCCN(CC)C(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1
InChIInChI=1S/C25H31FN2O3/c1-4-6-15-27(5-2)25(30)22-20-9-7-8-10-21(20)24(29)28(16-17-31-3)23(22)18-11-13-19(26)14-12-18/h7-14,22-23H,4-6,15-17H2,1-3H3
InChIKeyVSRHOCJZRKDPLT-UHFFFAOYSA-N
XLogP4.40
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-butyl-N-ethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 4141254) is N-butyl-N-ethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-butyl-N-ethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-butyl-N-ethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CCCCN(CC)C(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1.
What is the InChIKey of N-butyl-N-ethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is VSRHOCJZRKDPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O3/c1-4-6-15-27(5-2)25(30)22-20-9-7-8-10-21(20)24(29)28(16-17-31-3)23(22)18-11-13-19(26)14-12-18/h7-14,22-23H,4-6,15-17H2,1-3H3.
What are the key properties of N-butyl-N-ethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-butyl-N-ethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 426.53 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 4141254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).