[[1-[5-(2,6-difluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino] propanoate

C24H26F2N4O4 — CID 175954891

IUPAC[[1-[5-(2,6-difluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino] propanoate
SMILESCCC(=O)ONCc1ccc2c(c1)CCCN2c1noc(-c2c(F)cc(OC(C)C)cc2F)n1
InChIInChI=1S/C24H26F2N4O4/c1-4-21(31)33-27-13-15-7-8-20-16(10-15)6-5-9-30(20)24-28-23(34-29-24)22-18(25)11-17(12-19(22)26)32-14(2)3/h7-8,10-12,14,27H,4-6,9,13H2,1-3H3
InChIKeyLOJNODDSOWZVGK-UHFFFAOYSA-N
MW472.49 g/mol
LogP4.84
Rot. Bonds8

About [[1-[5-(2,6-difluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino] propanoate

[[1-[5-(2,6-difluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino] propanoate (PubChem CID 175954891) has the molecular formula C24H26F2N4O4 and a molecular weight of 472.49 g/mol. Its IUPAC name is [[1-[5-(2,6-difluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino] propanoate.

Molecular Properties

Compound Name[[1-[5-(2,6-difluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino] propanoate
PubChem CID175954891
Molecular FormulaC24H26F2N4O4
Molecular Weight472.49 g/mol
Exact Mass472.19
IUPAC Name[[1-[5-(2,6-difluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino] propanoate
SMILESCCC(=O)ONCc1ccc2c(c1)CCCN2c1noc(-c2c(F)cc(OC(C)C)cc2F)n1
InChIInChI=1S/C24H26F2N4O4/c1-4-21(31)33-27-13-15-7-8-20-16(10-15)6-5-9-30(20)24-28-23(34-29-24)22-18(25)11-17(12-19(22)26)32-14(2)3/h7-8,10-12,14,27H,4-6,9,13H2,1-3H3
InChIKeyLOJNODDSOWZVGK-UHFFFAOYSA-N
XLogP4.84
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[1-[5-(2,6-difluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino] propanoate?
The IUPAC name of [[1-[5-(2,6-difluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino] propanoate (CID 175954891) is [[1-[5-(2,6-difluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino] propanoate.
What is the SMILES notation for [[1-[5-(2,6-difluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino] propanoate?
The canonical SMILES for [[1-[5-(2,6-difluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino] propanoate is CCC(=O)ONCc1ccc2c(c1)CCCN2c1noc(-c2c(F)cc(OC(C)C)cc2F)n1.
What is the InChIKey of [[1-[5-(2,6-difluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino] propanoate?
The InChIKey is LOJNODDSOWZVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O4/c1-4-21(31)33-27-13-15-7-8-20-16(10-15)6-5-9-30(20)24-28-23(34-29-24)22-18(25)11-17(12-19(22)26)32-14(2)3/h7-8,10-12,14,27H,4-6,9,13H2,1-3H3.
What are the key properties of [[1-[5-(2,6-difluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino] propanoate?
[[1-[5-(2,6-difluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino] propanoate has a molecular weight of 472.49 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[5-(2,6-difluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino] propanoate is sourced from PubChem (CID 175954891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).