[(1R)-2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] isoquinoline-4-carboxylate

C21H17FN2O3 — CID 97352663

IUPAC[(1R)-2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] isoquinoline-4-carboxylate
SMILESO=C(O[C@@H](C(=O)NC1CC1)c1ccc(F)cc1)c1cncc2ccccc12
InChIInChI=1S/C21H17FN2O3/c22-15-7-5-13(6-8-15)19(20(25)24-16-9-10-16)27-21(26)18-12-23-11-14-3-1-2-4-17(14)18/h1-8,11-12,16,19H,9-10H2,(H,24,25)/t19-/m1/s1
InChIKeyMDNXWRBWGUGCOB-LJQANCHMSA-N
MW364.38 g/mol
LogP3.55
Rot. Bonds5

About [(1R)-2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] isoquinoline-4-carboxylate

[(1R)-2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] isoquinoline-4-carboxylate (PubChem CID 97352663) has the molecular formula C21H17FN2O3 and a molecular weight of 364.38 g/mol. Its IUPAC name is [(1R)-2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] isoquinoline-4-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] isoquinoline-4-carboxylate
PubChem CID97352663
Molecular FormulaC21H17FN2O3
Molecular Weight364.38 g/mol
Exact Mass364.12
IUPAC Name[(1R)-2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] isoquinoline-4-carboxylate
SMILESO=C(O[C@@H](C(=O)NC1CC1)c1ccc(F)cc1)c1cncc2ccccc12
InChIInChI=1S/C21H17FN2O3/c22-15-7-5-13(6-8-15)19(20(25)24-16-9-10-16)27-21(26)18-12-23-11-14-3-1-2-4-17(14)18/h1-8,11-12,16,19H,9-10H2,(H,24,25)/t19-/m1/s1
InChIKeyMDNXWRBWGUGCOB-LJQANCHMSA-N
XLogP3.55
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824650
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-methylindole-3-carboxylate
CID 46827409
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] cyclobutanecarboxylate
CID 16588764
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 55496356
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methoxybenzoate
CID 9414572
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-ethylsulfanylbenzoate
CID 8722117
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 16591547
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-fluorophenoxy)propanoate
CID 8637077
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 16589178
1-isoquinolin-4-yl-2-methoxy-2-phenylethanone
CID 116751473
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 16600141
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 16588654

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] isoquinoline-4-carboxylate?
The IUPAC name of [(1R)-2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] isoquinoline-4-carboxylate (CID 97352663) is [(1R)-2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] isoquinoline-4-carboxylate.
What is the SMILES notation for [(1R)-2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] isoquinoline-4-carboxylate?
The canonical SMILES for [(1R)-2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] isoquinoline-4-carboxylate is O=C(O[C@@H](C(=O)NC1CC1)c1ccc(F)cc1)c1cncc2ccccc12.
What is the InChIKey of [(1R)-2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] isoquinoline-4-carboxylate?
The InChIKey is MDNXWRBWGUGCOB-LJQANCHMSA-N. The full InChI is InChI=1S/C21H17FN2O3/c22-15-7-5-13(6-8-15)19(20(25)24-16-9-10-16)27-21(26)18-12-23-11-14-3-1-2-4-17(14)18/h1-8,11-12,16,19H,9-10H2,(H,24,25)/t19-/m1/s1.
What are the key properties of [(1R)-2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] isoquinoline-4-carboxylate?
[(1R)-2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] isoquinoline-4-carboxylate has a molecular weight of 364.38 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] isoquinoline-4-carboxylate is sourced from PubChem (CID 97352663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).