N-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C27H27FN2O5 — CID 4141253

IUPACN-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2cc(OC)ccc2OC)C1c1ccc(F)cc1
InChIInChI=1S/C27H27FN2O5/c1-33-15-14-30-25(17-8-10-18(28)11-9-17)24(20-6-4-5-7-21(20)27(30)32)26(31)29-22-16-19(34-2)12-13-23(22)35-3/h4-13,16,24-25H,14-15H2,1-3H3,(H,29,31)
InChIKeyPYHFGSJDCVPEFQ-UHFFFAOYSA-N
MW478.52 g/mol
LogP4.41
Rot. Bonds8

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

N-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 4141253) has the molecular formula C27H27FN2O5 and a molecular weight of 478.52 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID4141253
Molecular FormulaC27H27FN2O5
Molecular Weight478.52 g/mol
Exact Mass478.19
IUPAC NameN-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2cc(OC)ccc2OC)C1c1ccc(F)cc1
InChIInChI=1S/C27H27FN2O5/c1-33-15-14-30-25(17-8-10-18(28)11-9-17)24(20-6-4-5-7-21(20)27(30)32)26(31)29-22-16-19(34-2)12-13-23(22)35-3/h4-13,16,24-25H,14-15H2,1-3H3,(H,29,31)
InChIKeyPYHFGSJDCVPEFQ-UHFFFAOYSA-N
XLogP4.41
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

ethyl 2-[[3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
CID 4141258
N-cyclohexyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4076688
3-[4-[(1Z)-buta-1,3-dienyl]-1H-pyrrol-3-yl]-2-(2-methoxyethyl)-N-(2-methoxy-5-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 143579156
(3S,4S)-N-(4-fluorophenyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93020705
(3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020450
(3S,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 98183376
N-[2-[butyl(ethyl)amino]ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 22421783
(3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020434
(3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020485
3-(3-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457475
(3R,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 98183369
2-(2-methoxyethyl)-N-(3-methoxyphenyl)-3-(2-methylprop-1-enyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 67366910

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 4141253) is N-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2ccccc2C(C(=O)Nc2cc(OC)ccc2OC)C1c1ccc(F)cc1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is PYHFGSJDCVPEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O5/c1-33-15-14-30-25(17-8-10-18(28)11-9-17)24(20-6-4-5-7-21(20)27(30)32)26(31)29-22-16-19(34-2)12-13-23(22)35-3/h4-13,16,24-25H,14-15H2,1-3H3,(H,29,31).
What are the key properties of N-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 478.52 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 4141253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).