ethyl 2-[[3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate

C28H27FN2O5 — CID 4141258

IUPACethyl 2-[[3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1
InChIInChI=1S/C28H27FN2O5/c1-3-36-28(34)22-10-6-7-11-23(22)30-26(32)24-20-8-4-5-9-21(20)27(33)31(16-17-35-2)25(24)18-12-14-19(29)15-13-18/h4-15,24-25H,3,16-17H2,1-2H3,(H,30,32)
InChIKeyHIDRWUDSUZPWIF-UHFFFAOYSA-N
MW490.53 g/mol
LogP4.57
Rot. Bonds8

About ethyl 2-[[3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate

ethyl 2-[[3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate (PubChem CID 4141258) has the molecular formula C28H27FN2O5 and a molecular weight of 490.53 g/mol. Its IUPAC name is ethyl 2-[[3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
PubChem CID4141258
Molecular FormulaC28H27FN2O5
Molecular Weight490.53 g/mol
Exact Mass490.19
IUPAC Nameethyl 2-[[3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1
InChIInChI=1S/C28H27FN2O5/c1-3-36-28(34)22-10-6-7-11-23(22)30-26(32)24-20-8-4-5-9-21(20)27(33)31(16-17-35-2)25(24)18-12-14-19(29)15-13-18/h4-15,24-25H,3,16-17H2,1-2H3,(H,30,32)
InChIKeyHIDRWUDSUZPWIF-UHFFFAOYSA-N
XLogP4.57
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4141253
N-cyclohexyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4076688
ethyl 2-[[(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
CID 98177826
ethyl 2-[[2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
CID 22549255
(3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020450
N-[2-[butyl(ethyl)amino]ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 22421783
(3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020485
(3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020434
3-(3-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457475
(3S,4S)-N-(4-fluorophenyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93020705
N-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549116
2-(2-methoxyethyl)-N-(3-methylphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(2-phenylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 87373459

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate (CID 4141258) is ethyl 2-[[3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[[3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate?
The InChIKey is HIDRWUDSUZPWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O5/c1-3-36-28(34)22-10-6-7-11-23(22)30-26(32)24-20-8-4-5-9-21(20)27(33)31(16-17-35-2)25(24)18-12-14-19(29)15-13-18/h4-15,24-25H,3,16-17H2,1-2H3,(H,30,32).
What are the key properties of ethyl 2-[[3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate?
ethyl 2-[[3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate has a molecular weight of 490.53 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate is sourced from PubChem (CID 4141258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).