4-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]butylcarbamic acid

C23H22F2N2O4 — CID 118326230

IUPAC4-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]butylcarbamic acid
SMILESCCOc1nccc2c(C(=O)c3c(F)cc(CCCCNC(=O)O)cc3F)cccc12
InChIInChI=1S/C23H22F2N2O4/c1-2-31-22-17-8-5-7-16(15(17)9-11-26-22)21(28)20-18(24)12-14(13-19(20)25)6-3-4-10-27-23(29)30/h5,7-9,11-13,27H,2-4,6,10H2,1H3,(H,29,30)
InChIKeyWJOQFCQODOZTAA-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.73
Rot. Bonds9

About 4-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]butylcarbamic acid

4-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]butylcarbamic acid (PubChem CID 118326230) has the molecular formula C23H22F2N2O4 and a molecular weight of 428.44 g/mol. Its IUPAC name is 4-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]butylcarbamic acid.

Molecular Properties

Compound Name4-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]butylcarbamic acid
PubChem CID118326230
Molecular FormulaC23H22F2N2O4
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Name4-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]butylcarbamic acid
SMILESCCOc1nccc2c(C(=O)c3c(F)cc(CCCCNC(=O)O)cc3F)cccc12
InChIInChI=1S/C23H22F2N2O4/c1-2-31-22-17-8-5-7-16(15(17)9-11-26-22)21(28)20-18(24)12-14(13-19(20)25)6-3-4-10-27-23(29)30/h5,7-9,11-13,27H,2-4,6,10H2,1H3,(H,29,30)
InChIKeyWJOQFCQODOZTAA-UHFFFAOYSA-N
XLogP4.73
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methoxyphenyl]ethylcarbamic acid
CID 129114089
N-[3-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluorophenyl]propyl]-2-methylpropane-2-sulfinamide
CID 118326199
(1-amino-4,6-difluoro-2,3-dihydro-1H-inden-5-yl)-(1-ethoxyisoquinolin-5-yl)methanone
CID 118326274
[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]-3-methylbutyl] carbamate
CID 118326319
tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluoro-2-phenylmethoxyphenyl]ethyl]carbamate
CID 140785515
[(1R)-1-[4-(1-ethoxy-3-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamic acid
CID 129114317
[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamic acid
CID 129114086
tert-butyl N-[2-cyclohexyl-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamate
CID 140785563
N-[[8-(1-ethoxyisoquinoline-5-carbonyl)-3,4-dihydro-2H-chromen-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 118326256
tert-butyl N-[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-methylphenyl]ethyl]carbamate
CID 140785568
tert-butyl N-[2-[4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]propan-2-yl]carbamate
CID 140785477
4-[(2-ethoxy-3-fluorobenzoyl)amino]butanoic acid
CID 119170570

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]butylcarbamic acid?
The IUPAC name of 4-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]butylcarbamic acid (CID 118326230) is 4-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]butylcarbamic acid.
What is the SMILES notation for 4-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]butylcarbamic acid?
The canonical SMILES for 4-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]butylcarbamic acid is CCOc1nccc2c(C(=O)c3c(F)cc(CCCCNC(=O)O)cc3F)cccc12.
What is the InChIKey of 4-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]butylcarbamic acid?
The InChIKey is WJOQFCQODOZTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O4/c1-2-31-22-17-8-5-7-16(15(17)9-11-26-22)21(28)20-18(24)12-14(13-19(20)25)6-3-4-10-27-23(29)30/h5,7-9,11-13,27H,2-4,6,10H2,1H3,(H,29,30).
What are the key properties of 4-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]butylcarbamic acid?
4-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]butylcarbamic acid has a molecular weight of 428.44 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]butylcarbamic acid is sourced from PubChem (CID 118326230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).