(5R)-3-[3-(3-bromo-2-fluorophenoxy)quinolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine

C26H20BrClFN3O2 — CID 162385355

IUPAC(5R)-3-[3-(3-bromo-2-fluorophenoxy)quinolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc(C[C@@H]2CONC(c3c(Oc4cccc(Br)c4F)cnc4ccccc34)=N2)c(Cl)c1
InChIInChI=1S/C26H20BrClFN3O2/c1-15-9-10-16(20(28)11-15)12-17-14-33-32-26(31-17)24-18-5-2-3-7-21(18)30-13-23(24)34-22-8-4-6-19(27)25(22)29/h2-11,13,17H,12,14H2,1H3,(H,31,32)/t17-/m1/s1
InChIKeyDMHHZZLJLDEQIA-QGZVFWFLSA-N
MW540.82 g/mol
LogP6.78
Rot. Bonds5

About (5R)-3-[3-(3-bromo-2-fluorophenoxy)quinolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine

(5R)-3-[3-(3-bromo-2-fluorophenoxy)quinolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 162385355) has the molecular formula C26H20BrClFN3O2 and a molecular weight of 540.82 g/mol. Its IUPAC name is (5R)-3-[3-(3-bromo-2-fluorophenoxy)quinolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine.

Molecular Properties

Compound Name(5R)-3-[3-(3-bromo-2-fluorophenoxy)quinolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine
PubChem CID162385355
Molecular FormulaC26H20BrClFN3O2
Molecular Weight540.82 g/mol
Exact Mass539.04
IUPAC Name(5R)-3-[3-(3-bromo-2-fluorophenoxy)quinolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc(C[C@@H]2CONC(c3c(Oc4cccc(Br)c4F)cnc4ccccc34)=N2)c(Cl)c1
InChIInChI=1S/C26H20BrClFN3O2/c1-15-9-10-16(20(28)11-15)12-17-14-33-32-26(31-17)24-18-5-2-3-7-21(18)30-13-23(24)34-22-8-4-6-19(27)25(22)29/h2-11,13,17H,12,14H2,1H3,(H,31,32)/t17-/m1/s1
InChIKeyDMHHZZLJLDEQIA-QGZVFWFLSA-N
XLogP6.78
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.82
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R)-3-[3-(3-bromo-2-fluorophenoxy)quinolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine with MolForge

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Related Compounds

(5S)-5-[(2,4-dimethylphenyl)methyl]-3-[3-(3-methylphenyl)sulfanylquinolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168908756
3-[3-(3-chlorophenoxy)cinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 162385408
3-[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazin-4-yl]-5-[(2,5-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 162518545
N'-[(2R)-1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-cyclopropyl-2-fluorophenoxy)-N-hydroxyquinoline-4-carboximidamide
CID 168854911
1-[(2-chloro-4-methylphenyl)methoxy]naphthalene
CID 106870276
3-(2-bromo-3-fluorophenoxy)-4-methylquinoline
CID 129079852
[2-[(2-chloro-4-methylphenyl)methoxy]-3-fluorophenyl]methanol
CID 106864412
3-(3-bromo-4-pyridinyl)-5-[(4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168863350
2-[(2-bromophenoxy)methyl]-5-methylphenol
CID 117221024
2-chloro-1-[(2-ethylphenoxy)methyl]-4-methylbenzene
CID 106870271
5-bromo-3-chloro-2-(3-chloro-2-fluorophenoxy)pyridine
CID 103583765
3-[3-[(4-bromo-2-methylphenyl)methyl]-5-[2-chloro-3-(trifluoromethyl)phenoxy]-4-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 175418248

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-(3-bromo-2-fluorophenoxy)quinolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The IUPAC name of (5R)-3-[3-(3-bromo-2-fluorophenoxy)quinolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine (CID 162385355) is (5R)-3-[3-(3-bromo-2-fluorophenoxy)quinolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine.
What is the SMILES notation for (5R)-3-[3-(3-bromo-2-fluorophenoxy)quinolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The canonical SMILES for (5R)-3-[3-(3-bromo-2-fluorophenoxy)quinolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine is Cc1ccc(C[C@@H]2CONC(c3c(Oc4cccc(Br)c4F)cnc4ccccc34)=N2)c(Cl)c1.
What is the InChIKey of (5R)-3-[3-(3-bromo-2-fluorophenoxy)quinolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The InChIKey is DMHHZZLJLDEQIA-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H20BrClFN3O2/c1-15-9-10-16(20(28)11-15)12-17-14-33-32-26(31-17)24-18-5-2-3-7-21(18)30-13-23(24)34-22-8-4-6-19(27)25(22)29/h2-11,13,17H,12,14H2,1H3,(H,31,32)/t17-/m1/s1.
What are the key properties of (5R)-3-[3-(3-bromo-2-fluorophenoxy)quinolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine?
(5R)-3-[3-(3-bromo-2-fluorophenoxy)quinolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine has a molecular weight of 540.82 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3-(3-bromo-2-fluorophenoxy)quinolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 162385355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).