(6R)-6-(4-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

C22H19ClN4O4 — CID 125128862

IUPAC(6R)-6-(4-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESCOc1ccc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccc(Cl)cc3)OC4)n2)cc1OC
InChIInChI=1S/C22H19ClN4O4/c1-28-18-8-5-14(9-19(18)29-2)21-24-22(31-26-21)17-10-16-12-30-20(11-27(16)25-17)13-3-6-15(23)7-4-13/h3-10,20H,11-12H2,1-2H3/t20-/m0/s1
InChIKeyXMMNUSVFLFILQY-FQEVSTJZSA-N
MW438.87 g/mol
LogP4.54
Rot. Bonds5

About (6R)-6-(4-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

(6R)-6-(4-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (PubChem CID 125128862) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is (6R)-6-(4-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name(6R)-6-(4-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
PubChem CID125128862
Molecular FormulaC22H19ClN4O4
Molecular Weight438.87 g/mol
Exact Mass438.11
IUPAC Name(6R)-6-(4-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESCOc1ccc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccc(Cl)cc3)OC4)n2)cc1OC
InChIInChI=1S/C22H19ClN4O4/c1-28-18-8-5-14(9-19(18)29-2)21-24-22(31-26-21)17-10-16-12-30-20(11-27(16)25-17)13-3-6-15(23)7-4-13/h3-10,20H,11-12H2,1-2H3/t20-/m0/s1
InChIKeyXMMNUSVFLFILQY-FQEVSTJZSA-N
XLogP4.54
TPSA84.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (6R)-6-(4-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine with MolForge

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Related Compounds

(6S)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125126164
(6R)-6-(4-chlorophenyl)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125125786
(6S)-6-(4-chlorophenyl)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125125785
(6S)-6-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125125915
(6R)-6-(4-chlorophenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125126356
(6S)-6-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125127817
6-(4-chlorophenyl)-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 91889926
6-(4-chlorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91889312
6-(4-chlorophenyl)-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 91889925
(6S)-6-(4-ethoxyphenyl)-2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125127016
(6R)-6-(4-methoxyphenyl)-2-[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125128219
(6S)-6-(4-chlorophenyl)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125127175

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The IUPAC name of (6R)-6-(4-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (CID 125128862) is (6R)-6-(4-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for (6R)-6-(4-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The canonical SMILES for (6R)-6-(4-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is COc1ccc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccc(Cl)cc3)OC4)n2)cc1OC.
What is the InChIKey of (6R)-6-(4-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The InChIKey is XMMNUSVFLFILQY-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19ClN4O4/c1-28-18-8-5-14(9-19(18)29-2)21-24-22(31-26-21)17-10-16-12-30-20(11-27(16)25-17)13-3-6-15(23)7-4-13/h3-10,20H,11-12H2,1-2H3/t20-/m0/s1.
What are the key properties of (6R)-6-(4-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
(6R)-6-(4-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine has a molecular weight of 438.87 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 125128862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).