[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C24H18FN3O5 — CID 55935045

IUPAC[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESO=C(OCc1noc(-c2ccc(F)cc2)n1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1
InChIInChI=1S/C24H18FN3O5/c25-18-9-7-15(8-10-18)22-26-21(27-33-22)14-32-24(30)19-12-16-4-1-2-5-17(16)13-28(19)23(29)20-6-3-11-31-20/h1-11,19H,12-14H2/t19-/m0/s1
InChIKeyRAAHNJHISFLSTF-IBGZPJMESA-N
MW447.42 g/mol
LogP3.78
Rot. Bonds5

About [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 55935045) has the molecular formula C24H18FN3O5 and a molecular weight of 447.42 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID55935045
Molecular FormulaC24H18FN3O5
Molecular Weight447.42 g/mol
Exact Mass447.12
IUPAC Name[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESO=C(OCc1noc(-c2ccc(F)cc2)n1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1
InChIInChI=1S/C24H18FN3O5/c25-18-9-7-15(8-10-18)22-26-21(27-33-22)14-32-24(30)19-12-16-4-1-2-5-17(16)13-28(19)23(29)20-6-3-11-31-20/h1-11,19H,12-14H2/t19-/m0/s1
InChIKeyRAAHNJHISFLSTF-IBGZPJMESA-N
XLogP3.78
TPSA98.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 55935045) is [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is O=C(OCc1noc(-c2ccc(F)cc2)n1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1.
What is the InChIKey of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is RAAHNJHISFLSTF-IBGZPJMESA-N. The full InChI is InChI=1S/C24H18FN3O5/c25-18-9-7-15(8-10-18)22-26-21(27-33-22)14-32-24(30)19-12-16-4-1-2-5-17(16)13-28(19)23(29)20-6-3-11-31-20/h1-11,19H,12-14H2/t19-/m0/s1.
What are the key properties of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 447.42 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 55935045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).