[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamic acid

C22H21FN2O4 — CID 129114086

IUPAC[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamic acid
SMILESCCOc1nccc2c(C(=O)c3ccc([C@H](C)NC(=O)O)c(C)c3F)cccc12
InChIInChI=1S/C22H21FN2O4/c1-4-29-21-17-7-5-6-16(15(17)10-11-24-21)20(26)18-9-8-14(12(2)19(18)23)13(3)25-22(27)28/h5-11,13,25H,4H2,1-3H3,(H,27,28)/t13-/m0/s1
InChIKeyHBVUPISEPIEBDJ-ZDUSSCGKSA-N
MW396.42 g/mol
LogP4.64
Rot. Bonds6

About [(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamic acid

[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamic acid (PubChem CID 129114086) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is [(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamic acid
PubChem CID129114086
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Name[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamic acid
SMILESCCOc1nccc2c(C(=O)c3ccc([C@H](C)NC(=O)O)c(C)c3F)cccc12
InChIInChI=1S/C22H21FN2O4/c1-4-29-21-17-7-5-6-16(15(17)10-11-24-21)20(26)18-9-8-14(12(2)19(18)23)13(3)25-22(27)28/h5-11,13,25H,4H2,1-3H3,(H,27,28)/t13-/m0/s1
InChIKeyHBVUPISEPIEBDJ-ZDUSSCGKSA-N
XLogP4.64
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamate
CID 140785495
1-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methoxyphenyl]ethylcarbamic acid
CID 129114089
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)-3,5-difluoro-2-phenylmethoxyphenyl]ethyl]carbamate
CID 140785515
[(1R)-1-[4-(1-ethoxy-3-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamic acid
CID 129114317
tert-butyl N-[1-[2-[2-(dimethylamino)ethoxy]-4-(1-ethoxyisoquinoline-5-carbonyl)-5-fluorophenyl]ethyl]carbamate
CID 140785516
4-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]butylcarbamic acid
CID 118326230
[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]-3-methylbutyl] carbamate
CID 118326319
(1-amino-4,6-difluoro-2,3-dihydro-1H-inden-5-yl)-(1-ethoxyisoquinolin-5-yl)methanone
CID 118326274
N-[3-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluorophenyl]propyl]-2-methylpropane-2-sulfinamide
CID 118326199
1-methoxyisoquinoline-5-carboxylic acid
CID 82569725
tert-butyl N-[2-cyclohexyl-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamate
CID 140785563

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamic acid?
The IUPAC name of [(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamic acid (CID 129114086) is [(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamic acid?
The canonical SMILES for [(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamic acid is CCOc1nccc2c(C(=O)c3ccc([C@H](C)NC(=O)O)c(C)c3F)cccc12.
What is the InChIKey of [(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamic acid?
The InChIKey is HBVUPISEPIEBDJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-4-29-21-17-7-5-6-16(15(17)10-11-24-21)20(26)18-9-8-14(12(2)19(18)23)13(3)25-22(27)28/h5-11,13,25H,4H2,1-3H3,(H,27,28)/t13-/m0/s1.
What are the key properties of [(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamic acid?
[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamic acid has a molecular weight of 396.42 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamic acid is sourced from PubChem (CID 129114086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).