2-quinolin-4-yloxyethyl 7-fluoroisoquinoline-3-carboxylate

C21H15FN2O3 — CID 167979556

IUPAC2-quinolin-4-yloxyethyl 7-fluoroisoquinoline-3-carboxylate
SMILESO=C(OCCOc1ccnc2ccccc12)c1cc2ccc(F)cc2cn1
InChIInChI=1S/C21H15FN2O3/c22-16-6-5-14-12-19(24-13-15(14)11-16)21(25)27-10-9-26-20-7-8-23-18-4-2-1-3-17(18)20/h1-8,11-13H,9-10H2
InChIKeyLMGWHONSUDGCHM-UHFFFAOYSA-N
MW362.36 g/mol
LogP4.16
Rot. Bonds5

About 2-quinolin-4-yloxyethyl 7-fluoroisoquinoline-3-carboxylate

2-quinolin-4-yloxyethyl 7-fluoroisoquinoline-3-carboxylate (PubChem CID 167979556) has the molecular formula C21H15FN2O3 and a molecular weight of 362.36 g/mol. Its IUPAC name is 2-quinolin-4-yloxyethyl 7-fluoroisoquinoline-3-carboxylate.

Molecular Properties

Compound Name2-quinolin-4-yloxyethyl 7-fluoroisoquinoline-3-carboxylate
PubChem CID167979556
Molecular FormulaC21H15FN2O3
Molecular Weight362.36 g/mol
Exact Mass362.11
IUPAC Name2-quinolin-4-yloxyethyl 7-fluoroisoquinoline-3-carboxylate
SMILESO=C(OCCOc1ccnc2ccccc12)c1cc2ccc(F)cc2cn1
InChIInChI=1S/C21H15FN2O3/c22-16-6-5-14-12-19(24-13-15(14)11-16)21(25)27-10-9-26-20-7-8-23-18-4-2-1-3-17(18)20/h1-8,11-13H,9-10H2
InChIKeyLMGWHONSUDGCHM-UHFFFAOYSA-N
XLogP4.16
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-quinolin-4-yloxyethyl 7-fluoroisoquinoline-3-carboxylate?
The IUPAC name of 2-quinolin-4-yloxyethyl 7-fluoroisoquinoline-3-carboxylate (CID 167979556) is 2-quinolin-4-yloxyethyl 7-fluoroisoquinoline-3-carboxylate.
What is the SMILES notation for 2-quinolin-4-yloxyethyl 7-fluoroisoquinoline-3-carboxylate?
The canonical SMILES for 2-quinolin-4-yloxyethyl 7-fluoroisoquinoline-3-carboxylate is O=C(OCCOc1ccnc2ccccc12)c1cc2ccc(F)cc2cn1.
What is the InChIKey of 2-quinolin-4-yloxyethyl 7-fluoroisoquinoline-3-carboxylate?
The InChIKey is LMGWHONSUDGCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O3/c22-16-6-5-14-12-19(24-13-15(14)11-16)21(25)27-10-9-26-20-7-8-23-18-4-2-1-3-17(18)20/h1-8,11-13H,9-10H2.
What are the key properties of 2-quinolin-4-yloxyethyl 7-fluoroisoquinoline-3-carboxylate?
2-quinolin-4-yloxyethyl 7-fluoroisoquinoline-3-carboxylate has a molecular weight of 362.36 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-quinolin-4-yloxyethyl 7-fluoroisoquinoline-3-carboxylate is sourced from PubChem (CID 167979556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).