[(1R)-1-[4-(1-ethoxy-3-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamic acid

C22H20F2N2O4 — CID 129114317

IUPAC[(1R)-1-[4-(1-ethoxy-3-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamic acid
SMILESCCOc1nc(C)cc2c(C(=O)c3c(F)cc([C@@H](C)NC(=O)O)cc3F)cccc12
InChIInChI=1S/C22H20F2N2O4/c1-4-30-21-15-7-5-6-14(16(15)8-11(2)25-21)20(27)19-17(23)9-13(10-18(19)24)12(3)26-22(28)29/h5-10,12,26H,4H2,1-3H3,(H,28,29)/t12-/m1/s1
InChIKeyIAPNSVDXCUQDGA-GFCCVEGCSA-N
MW414.41 g/mol
LogP4.78
Rot. Bonds6

About [(1R)-1-[4-(1-ethoxy-3-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamic acid

[(1R)-1-[4-(1-ethoxy-3-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamic acid (PubChem CID 129114317) has the molecular formula C22H20F2N2O4 and a molecular weight of 414.41 g/mol. Its IUPAC name is [(1R)-1-[4-(1-ethoxy-3-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(1R)-1-[4-(1-ethoxy-3-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamic acid
PubChem CID129114317
Molecular FormulaC22H20F2N2O4
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name[(1R)-1-[4-(1-ethoxy-3-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamic acid
SMILESCCOc1nc(C)cc2c(C(=O)c3c(F)cc([C@@H](C)NC(=O)O)cc3F)cccc12
InChIInChI=1S/C22H20F2N2O4/c1-4-30-21-15-7-5-6-14(16(15)8-11(2)25-21)20(27)19-17(23)9-13(10-18(19)24)12(3)26-22(28)29/h5-10,12,26H,4H2,1-3H3,(H,28,29)/t12-/m1/s1
InChIKeyIAPNSVDXCUQDGA-GFCCVEGCSA-N
XLogP4.78
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]-3-methylbutyl] carbamate
CID 118326319
[(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
[2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]carbamic acid
CID 129114259
tert-butyl N-[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-methylphenyl]ethyl]carbamate
CID 140785568
[2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]-methylcarbamic acid
CID 118326284
5-[2,6-difluoro-4-[(1S)-1-(2-methoxyethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one;hydrochloride
CID 129114132
(2S,3S)-2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-3-methylpentanamide
CID 129114064
tert-butyl N-[2-[4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]propan-2-yl]carbamate
CID 140785477
tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamate
CID 140785495
(1-amino-4,6-difluoro-2,3-dihydro-1H-inden-5-yl)-(1-ethoxyisoquinolin-5-yl)methanone
CID 118326274
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 [(1R)-1-[4-(1-ethoxy-3-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamic acid?
The IUPAC name of [(1R)-1-[4-(1-ethoxy-3-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamic acid (CID 129114317) is [(1R)-1-[4-(1-ethoxy-3-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamic acid.
What is the SMILES notation for [(1R)-1-[4-(1-ethoxy-3-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamic acid?
The canonical SMILES for [(1R)-1-[4-(1-ethoxy-3-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamic acid is CCOc1nc(C)cc2c(C(=O)c3c(F)cc([C@@H](C)NC(=O)O)cc3F)cccc12.
What is the InChIKey of [(1R)-1-[4-(1-ethoxy-3-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamic acid?
The InChIKey is IAPNSVDXCUQDGA-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H20F2N2O4/c1-4-30-21-15-7-5-6-14(16(15)8-11(2)25-21)20(27)19-17(23)9-13(10-18(19)24)12(3)26-22(28)29/h5-10,12,26H,4H2,1-3H3,(H,28,29)/t12-/m1/s1.
What are the key properties of [(1R)-1-[4-(1-ethoxy-3-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamic acid?
[(1R)-1-[4-(1-ethoxy-3-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamic acid has a molecular weight of 414.41 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[4-(1-ethoxy-3-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamic acid is sourced from PubChem (CID 129114317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).