7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-1-ium-3-yl]oxyquinoline

C35H32F3N3O2+2 — CID 162450827

IUPAC7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-1-ium-3-yl]oxyquinoline
SMILESFc1ccc(-c2cc(-c3ccc4cc(O[C@H]5CC[NH2+]C5)c(-c5ccc(F)c(F)c5)cc4n3)ccc2O[C@H]2CC[NH2+]C2)cc1
InChIInChI=1S/C35H30F3N3O2/c36-25-6-1-21(2-7-25)28-15-23(5-10-34(28)42-26-11-13-39-19-26)32-9-4-24-17-35(43-27-12-14-40-20-27)29(18-33(24)41-32)22-3-8-30(37)31(38)16-22/h1-10,15-18,26-27,39-40H,11-14,19-20H2/p+2/t26-,27-/m0/s1
InChIKeyKAOWTBUZRPNCDL-SVBPBHIXSA-P
MW583.65 g/mol
LogP5.08
Rot. Bonds7

About 7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-1-ium-3-yl]oxyquinoline

7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-1-ium-3-yl]oxyquinoline (PubChem CID 162450827) has the molecular formula C35H32F3N3O2+2 and a molecular weight of 583.65 g/mol. Its IUPAC name is 7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-1-ium-3-yl]oxyquinoline.

Molecular Properties

Compound Name7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-1-ium-3-yl]oxyquinoline
PubChem CID162450827
Molecular FormulaC35H32F3N3O2+2
Molecular Weight583.65 g/mol
Exact Mass583.24
IUPAC Name7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-1-ium-3-yl]oxyquinoline
SMILESFc1ccc(-c2cc(-c3ccc4cc(O[C@H]5CC[NH2+]C5)c(-c5ccc(F)c(F)c5)cc4n3)ccc2O[C@H]2CC[NH2+]C2)cc1
InChIInChI=1S/C35H30F3N3O2/c36-25-6-1-21(2-7-25)28-15-23(5-10-34(28)42-26-11-13-39-19-26)32-9-4-24-17-35(43-27-12-14-40-20-27)29(18-33(24)41-32)22-3-8-30(37)31(38)16-22/h1-10,15-18,26-27,39-40H,11-14,19-20H2/p+2/t26-,27-/m0/s1
InChIKeyKAOWTBUZRPNCDL-SVBPBHIXSA-P
XLogP5.08
TPSA64.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-1-ium-3-yl]oxyquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-1-ium-3-yl]oxyquinoline?
The IUPAC name of 7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-1-ium-3-yl]oxyquinoline (CID 162450827) is 7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-1-ium-3-yl]oxyquinoline.
What is the SMILES notation for 7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-1-ium-3-yl]oxyquinoline?
The canonical SMILES for 7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-1-ium-3-yl]oxyquinoline is Fc1ccc(-c2cc(-c3ccc4cc(O[C@H]5CC[NH2+]C5)c(-c5ccc(F)c(F)c5)cc4n3)ccc2O[C@H]2CC[NH2+]C2)cc1.
What is the InChIKey of 7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-1-ium-3-yl]oxyquinoline?
The InChIKey is KAOWTBUZRPNCDL-SVBPBHIXSA-P. The full InChI is InChI=1S/C35H30F3N3O2/c36-25-6-1-21(2-7-25)28-15-23(5-10-34(28)42-26-11-13-39-19-26)32-9-4-24-17-35(43-27-12-14-40-20-27)29(18-33(24)41-32)22-3-8-30(37)31(38)16-22/h1-10,15-18,26-27,39-40H,11-14,19-20H2/p+2/t26-,27-/m0/s1.
What are the key properties of 7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-1-ium-3-yl]oxyquinoline?
7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-1-ium-3-yl]oxyquinoline has a molecular weight of 583.65 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-1-ium-3-yl]oxyquinoline is sourced from PubChem (CID 162450827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).