tert-butyl 3-[3-[(E)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]oxypyrrolidine-1-carboxylate

C19H24FN5O3 — CID 123271214

IUPACtert-butyl 3-[3-[(E)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2nc(/C(N)=N\N)cc3ccc(F)cc23)C1
InChIInChI=1S/C19H24FN5O3/c1-19(2,3)28-18(26)25-7-6-13(10-25)27-17-14-9-12(20)5-4-11(14)8-15(23-17)16(21)24-22/h4-5,8-9,13H,6-7,10,22H2,1-3H3,(H2,21,24)
InChIKeyZIGJDXIREVNHBV-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.34
Rot. Bonds3

About tert-butyl 3-[3-[(E)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]oxypyrrolidine-1-carboxylate

tert-butyl 3-[3-[(E)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]oxypyrrolidine-1-carboxylate (PubChem CID 123271214) has the molecular formula C19H24FN5O3 and a molecular weight of 389.43 g/mol. Its IUPAC name is tert-butyl 3-[3-[(E)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[(E)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]oxypyrrolidine-1-carboxylate
PubChem CID123271214
Molecular FormulaC19H24FN5O3
Molecular Weight389.43 g/mol
Exact Mass389.19
IUPAC Nametert-butyl 3-[3-[(E)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2nc(/C(N)=N\N)cc3ccc(F)cc23)C1
InChIInChI=1S/C19H24FN5O3/c1-19(2,3)28-18(26)25-7-6-13(10-25)27-17-14-9-12(20)5-4-11(14)8-15(23-17)16(21)24-22/h4-5,8-9,13H,6-7,10,22H2,1-3H3,(H2,21,24)
InChIKeyZIGJDXIREVNHBV-UHFFFAOYSA-N
XLogP2.34
TPSA116.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-[[3-[(Z)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate
CID 90387422
tert-butyl (3S)-3-[(3-carbamohydrazonoyl-7-chloroisoquinolin-1-yl)amino]pyrrolidine-1-carboxylate
CID 131736468
tert-butyl 3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;ethane
CID 145378880
tert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate
CID 75993955
tert-butyl 3-(6-fluoroquinolin-4-yl)oxypiperidine-1-carboxylate
CID 126573698
tert-butyl 3-[2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorophenoxy]pyrrolidine-1-carboxylate
CID 168639142
tert-butyl (3S)-3-[[3-[(E)-C-aminocarbonohydrazonoyl]-8-chloroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate
CID 123356298
tert-butyl 3-[[3-[(E)-C-aminocarbonohydrazonoyl]-8-chloroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate
CID 123761602
tert-butyl (3R)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate
CID 136597035
tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]pyrrolidine-1-carboxylate
CID 169340194
tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 59293613
tert-butyl 3-[(3,5-dimethyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 134495004

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[(E)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[(E)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]oxypyrrolidine-1-carboxylate (CID 123271214) is tert-butyl 3-[3-[(E)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[(E)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[(E)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2nc(/C(N)=N\N)cc3ccc(F)cc23)C1.
What is the InChIKey of tert-butyl 3-[3-[(E)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is ZIGJDXIREVNHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O3/c1-19(2,3)28-18(26)25-7-6-13(10-25)27-17-14-9-12(20)5-4-11(14)8-15(23-17)16(21)24-22/h4-5,8-9,13H,6-7,10,22H2,1-3H3,(H2,21,24).
What are the key properties of tert-butyl 3-[3-[(E)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]oxypyrrolidine-1-carboxylate?
tert-butyl 3-[3-[(E)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 389.43 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[(E)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 123271214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).