[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl] (2R,4R)-2-[2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate

C33H29FN6O4 — CID 91372773

IUPAC[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl] (2R,4R)-2-[2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(CC[C@@H]2C[C@H](c3cc4ccccc4[nH]c3=O)CCN2C(=O)Oc2nc(-c3ccc(F)cc3)no2)cc2cn[nH]c12
InChIInChI=1S/C33H29FN6O4/c1-19-14-20(15-24-18-35-38-29(19)24)6-11-26-16-22(27-17-23-4-2-3-5-28(23)36-31(27)41)12-13-40(26)33(42)43-32-37-30(39-44-32)21-7-9-25(34)10-8-21/h2-5,7-10,14-15,17-18,22,26H,6,11-13,16H2,1H3,(H,35,38)(H,36,41)/t22-,26-/m1/s1
InChIKeyJHLPVGZFRGQEBL-ATIYNZHBSA-N
MW592.63 g/mol
LogP6.28
Rot. Bonds6

About [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl] (2R,4R)-2-[2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl] (2R,4R)-2-[2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (PubChem CID 91372773) has the molecular formula C33H29FN6O4 and a molecular weight of 592.63 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl] (2R,4R)-2-[2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl] (2R,4R)-2-[2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
PubChem CID91372773
Molecular FormulaC33H29FN6O4
Molecular Weight592.63 g/mol
Exact Mass592.22
IUPAC Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl] (2R,4R)-2-[2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(CC[C@@H]2C[C@H](c3cc4ccccc4[nH]c3=O)CCN2C(=O)Oc2nc(-c3ccc(F)cc3)no2)cc2cn[nH]c12
InChIInChI=1S/C33H29FN6O4/c1-19-14-20(15-24-18-35-38-29(19)24)6-11-26-16-22(27-17-23-4-2-3-5-28(23)36-31(27)41)12-13-40(26)33(42)43-32-37-30(39-44-32)21-7-9-25(34)10-8-21/h2-5,7-10,14-15,17-18,22,26H,6,11-13,16H2,1H3,(H,35,38)(H,36,41)/t22-,26-/m1/s1
InChIKeyJHLPVGZFRGQEBL-ATIYNZHBSA-N
XLogP6.28
TPSA130.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.63
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl] (2R,4R)-2-[2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl] (2R,4R)-2-[2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl] (2R,4R)-2-[2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (CID 91372773) is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl] (2R,4R)-2-[2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl] (2R,4R)-2-[2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl] (2R,4R)-2-[2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate is Cc1cc(CC[C@@H]2C[C@H](c3cc4ccccc4[nH]c3=O)CCN2C(=O)Oc2nc(-c3ccc(F)cc3)no2)cc2cn[nH]c12.
What is the InChIKey of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl] (2R,4R)-2-[2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The InChIKey is JHLPVGZFRGQEBL-ATIYNZHBSA-N. The full InChI is InChI=1S/C33H29FN6O4/c1-19-14-20(15-24-18-35-38-29(19)24)6-11-26-16-22(27-17-23-4-2-3-5-28(23)36-31(27)41)12-13-40(26)33(42)43-32-37-30(39-44-32)21-7-9-25(34)10-8-21/h2-5,7-10,14-15,17-18,22,26H,6,11-13,16H2,1H3,(H,35,38)(H,36,41)/t22-,26-/m1/s1.
What are the key properties of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl] (2R,4R)-2-[2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl] (2R,4R)-2-[2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate has a molecular weight of 592.63 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl] (2R,4R)-2-[2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 91372773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).