1-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methoxyphenyl]ethylcarbamic acid

C22H20F2N2O5 — CID 129114089

IUPAC1-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methoxyphenyl]ethylcarbamic acid
SMILESCCOc1nccc2c(C(=O)c3c(F)cc(OC)c(C(C)NC(=O)O)c3F)cccc12
InChIInChI=1S/C22H20F2N2O5/c1-4-31-21-14-7-5-6-13(12(14)8-9-25-21)20(27)18-15(23)10-16(30-3)17(19(18)24)11(2)26-22(28)29/h5-11,26H,4H2,1-3H3,(H,28,29)
InChIKeyCSQILZKXFOCELB-UHFFFAOYSA-N
MW430.41 g/mol
LogP4.48
Rot. Bonds7

About 1-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methoxyphenyl]ethylcarbamic acid

1-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methoxyphenyl]ethylcarbamic acid (PubChem CID 129114089) has the molecular formula C22H20F2N2O5 and a molecular weight of 430.41 g/mol. Its IUPAC name is 1-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methoxyphenyl]ethylcarbamic acid.

Molecular Properties

Compound Name1-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methoxyphenyl]ethylcarbamic acid
PubChem CID129114089
Molecular FormulaC22H20F2N2O5
Molecular Weight430.41 g/mol
Exact Mass430.13
IUPAC Name1-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methoxyphenyl]ethylcarbamic acid
SMILESCCOc1nccc2c(C(=O)c3c(F)cc(OC)c(C(C)NC(=O)O)c3F)cccc12
InChIInChI=1S/C22H20F2N2O5/c1-4-31-21-14-7-5-6-13(12(14)8-9-25-21)20(27)18-15(23)10-16(30-3)17(19(18)24)11(2)26-22(28)29/h5-11,26H,4H2,1-3H3,(H,28,29)
InChIKeyCSQILZKXFOCELB-UHFFFAOYSA-N
XLogP4.48
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methoxyphenyl]ethylcarbamic acid with MolForge

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Related Compounds

[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamic acid
CID 129114086
4-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]butylcarbamic acid
CID 118326230
[(1R)-1-[4-(1-ethoxy-3-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamic acid
CID 129114317
(1-amino-4,6-difluoro-2,3-dihydro-1H-inden-5-yl)-(1-ethoxyisoquinolin-5-yl)methanone
CID 118326274
tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamate
CID 140785495
[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]-3-methylbutyl] carbamate
CID 118326319
5-[3-(1-aminoethyl)-2,6-difluoro-4-methoxybenzoyl]-2H-isoquinolin-1-one
CID 129114563
tert-butyl N-[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-methylphenyl]ethyl]carbamate
CID 140785568
N-[3-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluorophenyl]propyl]-2-methylpropane-2-sulfinamide
CID 118326199
tert-butyl N-[1-[2-[2-(dimethylamino)ethoxy]-4-(1-ethoxyisoquinoline-5-carbonyl)-5-fluorophenyl]ethyl]carbamate
CID 140785516
tert-butyl N-[2-cyclohexyl-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamate
CID 140785563
1-methoxyisoquinoline-5-carboxylic acid
CID 82569725

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methoxyphenyl]ethylcarbamic acid?
The IUPAC name of 1-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methoxyphenyl]ethylcarbamic acid (CID 129114089) is 1-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methoxyphenyl]ethylcarbamic acid.
What is the SMILES notation for 1-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methoxyphenyl]ethylcarbamic acid?
The canonical SMILES for 1-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methoxyphenyl]ethylcarbamic acid is CCOc1nccc2c(C(=O)c3c(F)cc(OC)c(C(C)NC(=O)O)c3F)cccc12.
What is the InChIKey of 1-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methoxyphenyl]ethylcarbamic acid?
The InChIKey is CSQILZKXFOCELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O5/c1-4-31-21-14-7-5-6-13(12(14)8-9-25-21)20(27)18-15(23)10-16(30-3)17(19(18)24)11(2)26-22(28)29/h5-11,26H,4H2,1-3H3,(H,28,29).
What are the key properties of 1-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methoxyphenyl]ethylcarbamic acid?
1-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methoxyphenyl]ethylcarbamic acid has a molecular weight of 430.41 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methoxyphenyl]ethylcarbamic acid is sourced from PubChem (CID 129114089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).