[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]-3-methylbutyl] carbamate

C24H24F2N2O4 — CID 118326319

IUPAC[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]-3-methylbutyl] carbamate
SMILESCCOc1nccc2c(C(=O)c3c(F)cc(C(CC(C)C)OC(N)=O)cc3F)cccc12
InChIInChI=1S/C24H24F2N2O4/c1-4-31-23-17-7-5-6-16(15(17)8-9-28-23)22(29)21-18(25)11-14(12-19(21)26)20(10-13(2)3)32-24(27)30/h5-9,11-13,20H,4,10H2,1-3H3,(H2,27,30)
InChIKeyWIBSHFXTQLLMSM-UHFFFAOYSA-N
MW442.46 g/mol
LogP5.33
Rot. Bonds8

About [1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]-3-methylbutyl] carbamate

[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]-3-methylbutyl] carbamate (PubChem CID 118326319) has the molecular formula C24H24F2N2O4 and a molecular weight of 442.46 g/mol. Its IUPAC name is [1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]-3-methylbutyl] carbamate.

Molecular Properties

Compound Name[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]-3-methylbutyl] carbamate
PubChem CID118326319
Molecular FormulaC24H24F2N2O4
Molecular Weight442.46 g/mol
Exact Mass442.17
IUPAC Name[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]-3-methylbutyl] carbamate
SMILESCCOc1nccc2c(C(=O)c3c(F)cc(C(CC(C)C)OC(N)=O)cc3F)cccc12
InChIInChI=1S/C24H24F2N2O4/c1-4-31-23-17-7-5-6-16(15(17)8-9-28-23)22(29)21-18(25)11-14(12-19(21)26)20(10-13(2)3)32-24(27)30/h5-9,11-13,20H,4,10H2,1-3H3,(H2,27,30)
InChIKeyWIBSHFXTQLLMSM-UHFFFAOYSA-N
XLogP5.33
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]butylcarbamic acid
CID 118326230
(1-amino-4,6-difluoro-2,3-dihydro-1H-inden-5-yl)-(1-ethoxyisoquinolin-5-yl)methanone
CID 118326274
1-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methoxyphenyl]ethylcarbamic acid
CID 129114089
[(1R)-1-[4-(1-ethoxy-3-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamic acid
CID 129114317
tert-butyl N-[2-cyclohexyl-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamate
CID 140785563
tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluoro-2-phenylmethoxyphenyl]ethyl]carbamate
CID 140785515
1-[4-[3-(4-chloro-1-ethoxyisoquinolin-5-yl)-2,2-dimethylpropanoyl]-3,5-difluorophenyl]ethyl carbamate
CID 151704098
[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamic acid
CID 129114086
N-[3-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluorophenyl]propyl]-2-methylpropane-2-sulfinamide
CID 118326199
tert-butyl N-[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-methylphenyl]ethyl]carbamate
CID 140785568
tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamate
CID 140785495
tert-butyl N-[1-[2-[2-(dimethylamino)ethoxy]-4-(1-ethoxyisoquinoline-5-carbonyl)-5-fluorophenyl]ethyl]carbamate
CID 140785516

Frequently Asked Questions

What is the IUPAC name of [1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]-3-methylbutyl] carbamate?
The IUPAC name of [1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]-3-methylbutyl] carbamate (CID 118326319) is [1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]-3-methylbutyl] carbamate.
What is the SMILES notation for [1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]-3-methylbutyl] carbamate?
The canonical SMILES for [1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]-3-methylbutyl] carbamate is CCOc1nccc2c(C(=O)c3c(F)cc(C(CC(C)C)OC(N)=O)cc3F)cccc12.
What is the InChIKey of [1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]-3-methylbutyl] carbamate?
The InChIKey is WIBSHFXTQLLMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O4/c1-4-31-23-17-7-5-6-16(15(17)8-9-28-23)22(29)21-18(25)11-14(12-19(21)26)20(10-13(2)3)32-24(27)30/h5-9,11-13,20H,4,10H2,1-3H3,(H2,27,30).
What are the key properties of [1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]-3-methylbutyl] carbamate?
[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]-3-methylbutyl] carbamate has a molecular weight of 442.46 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]-3-methylbutyl] carbamate is sourced from PubChem (CID 118326319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).