(6S)-6-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

C22H18N4O4 — CID 125127882

IUPAC(6S)-6-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESCc1ccc(-c2noc(-c3cc4n(n3)C[C@H](c3ccc5c(c3)OCO5)OC4)n2)cc1
InChIInChI=1S/C22H18N4O4/c1-13-2-4-14(5-3-13)21-23-22(30-25-21)17-9-16-11-27-20(10-26(16)24-17)15-6-7-18-19(8-15)29-12-28-18/h2-9,20H,10-12H2,1H3/t20-/m1/s1
InChIKeyQGFYBCRPPRMTSV-HXUWFJFHSA-N
MW402.41 g/mol
LogP3.91
Rot. Bonds3

About (6S)-6-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

(6S)-6-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (PubChem CID 125127882) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is (6S)-6-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name(6S)-6-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
PubChem CID125127882
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name(6S)-6-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESCc1ccc(-c2noc(-c3cc4n(n3)C[C@H](c3ccc5c(c3)OCO5)OC4)n2)cc1
InChIInChI=1S/C22H18N4O4/c1-13-2-4-14(5-3-13)21-23-22(30-25-21)17-9-16-11-27-20(10-26(16)24-17)15-6-7-18-19(8-15)29-12-28-18/h2-9,20H,10-12H2,1H3/t20-/m1/s1
InChIKeyQGFYBCRPPRMTSV-HXUWFJFHSA-N
XLogP3.91
TPSA84.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (6S)-6-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R)-6-(1,3-benzodioxol-5-yl)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125128382
6-(1,3-benzodioxol-5-yl)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 91889946
(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
(6S)-6-phenyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125128971
(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-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 99758552
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
(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
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
6-(4-fluorophenyl)-2-[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 91889978
(6R)-6-(4-fluorophenyl)-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125127956

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The IUPAC name of (6S)-6-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (CID 125127882) is (6S)-6-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for (6S)-6-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The canonical SMILES for (6S)-6-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is Cc1ccc(-c2noc(-c3cc4n(n3)C[C@H](c3ccc5c(c3)OCO5)OC4)n2)cc1.
What is the InChIKey of (6S)-6-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The InChIKey is QGFYBCRPPRMTSV-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-13-2-4-14(5-3-13)21-23-22(30-25-21)17-9-16-11-27-20(10-26(16)24-17)15-6-7-18-19(8-15)29-12-28-18/h2-9,20H,10-12H2,1H3/t20-/m1/s1.
What are the key properties of (6S)-6-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
(6S)-6-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine has a molecular weight of 402.41 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 125127882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).