7-[[(3R,4R)-4-[4-[1-(2-fluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydro-2H-quinoline

C34H42FN3O3 — CID 59457293

IUPAC7-[[(3R,4R)-4-[4-[1-(2-fluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydro-2H-quinoline
SMILESCOCCCN1CCCc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OC4CN(c5ccccc5F)C4)cc3)cc21
InChIInChI=1S/C34H42FN3O3/c1-39-19-5-18-37-17-4-6-27-10-9-25(20-33(27)37)24-40-34-21-36-16-15-30(34)26-11-13-28(14-12-26)41-29-22-38(23-29)32-8-3-2-7-31(32)35/h2-3,7-14,20,29-30,34,36H,4-6,15-19,21-24H2,1H3/t30-,34+/m1/s1
InChIKeyHXCOVXZIDAUYPA-HKFHRXRESA-N
MW559.73 g/mol
LogP5.54
Rot. Bonds11

About 7-[[(3R,4R)-4-[4-[1-(2-fluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydro-2H-quinoline

7-[[(3R,4R)-4-[4-[1-(2-fluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydro-2H-quinoline (PubChem CID 59457293) has the molecular formula C34H42FN3O3 and a molecular weight of 559.73 g/mol. Its IUPAC name is 7-[[(3R,4R)-4-[4-[1-(2-fluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name7-[[(3R,4R)-4-[4-[1-(2-fluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydro-2H-quinoline
PubChem CID59457293
Molecular FormulaC34H42FN3O3
Molecular Weight559.73 g/mol
Exact Mass559.32
IUPAC Name7-[[(3R,4R)-4-[4-[1-(2-fluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydro-2H-quinoline
SMILESCOCCCN1CCCc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OC4CN(c5ccccc5F)C4)cc3)cc21
InChIInChI=1S/C34H42FN3O3/c1-39-19-5-18-37-17-4-6-27-10-9-25(20-33(27)37)24-40-34-21-36-16-15-30(34)26-11-13-28(14-12-26)41-29-22-38(23-29)32-8-3-2-7-31(32)35/h2-3,7-14,20,29-30,34,36H,4-6,15-19,21-24H2,1H3/t30-,34+/m1/s1
InChIKeyHXCOVXZIDAUYPA-HKFHRXRESA-N
XLogP5.54
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.73
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[[(3R,4R)-4-[4-[1-(2-fluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydro-2H-quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[(3R,4R)-4-[4-[1-(2-fluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydro-2H-quinoline?
The IUPAC name of 7-[[(3R,4R)-4-[4-[1-(2-fluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydro-2H-quinoline (CID 59457293) is 7-[[(3R,4R)-4-[4-[1-(2-fluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 7-[[(3R,4R)-4-[4-[1-(2-fluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydro-2H-quinoline?
The canonical SMILES for 7-[[(3R,4R)-4-[4-[1-(2-fluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydro-2H-quinoline is COCCCN1CCCc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OC4CN(c5ccccc5F)C4)cc3)cc21.
What is the InChIKey of 7-[[(3R,4R)-4-[4-[1-(2-fluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydro-2H-quinoline?
The InChIKey is HXCOVXZIDAUYPA-HKFHRXRESA-N. The full InChI is InChI=1S/C34H42FN3O3/c1-39-19-5-18-37-17-4-6-27-10-9-25(20-33(27)37)24-40-34-21-36-16-15-30(34)26-11-13-28(14-12-26)41-29-22-38(23-29)32-8-3-2-7-31(32)35/h2-3,7-14,20,29-30,34,36H,4-6,15-19,21-24H2,1H3/t30-,34+/m1/s1.
What are the key properties of 7-[[(3R,4R)-4-[4-[1-(2-fluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydro-2H-quinoline?
7-[[(3R,4R)-4-[4-[1-(2-fluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydro-2H-quinoline has a molecular weight of 559.73 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3R,4R)-4-[4-[1-(2-fluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 59457293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).