(5R,10bR)-5-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C24H21BrN2O2 — CID 92837794

IUPAC(5R,10bR)-5-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(C)cc4)=NN32)cc1Br
InChIInChI=1S/C24H21BrN2O2/c1-15-7-9-16(10-8-15)20-14-21-18-5-3-4-6-22(18)29-24(27(21)26-20)17-11-12-23(28-2)19(25)13-17/h3-13,21,24H,14H2,1-2H3/t21-,24-/m1/s1
InChIKeyDRNNPHFLRGTFHV-ZJSXRUAMSA-N
MW449.35 g/mol
LogP6.01
Rot. Bonds3

About (5R,10bR)-5-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-5-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92837794) has the molecular formula C24H21BrN2O2 and a molecular weight of 449.35 g/mol. Its IUPAC name is (5R,10bR)-5-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-5-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92837794
Molecular FormulaC24H21BrN2O2
Molecular Weight449.35 g/mol
Exact Mass448.08
IUPAC Name(5R,10bR)-5-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(C)cc4)=NN32)cc1Br
InChIInChI=1S/C24H21BrN2O2/c1-15-7-9-16(10-8-15)20-14-21-18-5-3-4-6-22(18)29-24(27(21)26-20)17-11-12-23(28-2)19(25)13-17/h3-13,21,24H,14H2,1-2H3/t21-,24-/m1/s1
InChIKeyDRNNPHFLRGTFHV-ZJSXRUAMSA-N
XLogP6.01
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.35
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,10bR)-5-(3-bromo-4-methoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124825418
(5R,10bR)-5-(3,4-dimethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25277084
(5S,10bS)-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6967583
(5S,10bR)-5-(3-bromo-4-methoxyphenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42455159
(5R,10bS)-5-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11907449
5-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5160682
5-(2,4-dimethoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3578919
(5S,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124724591
(5S,10bS)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51982656
(5R,10bR)-5-(4-ethoxy-3-methoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837728
5-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3753595
(5R,10bR)-2-(4-chlorophenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453903

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-5-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-5-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92837794) is (5R,10bR)-5-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-5-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-5-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(C)cc4)=NN32)cc1Br.
What is the InChIKey of (5R,10bR)-5-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is DRNNPHFLRGTFHV-ZJSXRUAMSA-N. The full InChI is InChI=1S/C24H21BrN2O2/c1-15-7-9-16(10-8-15)20-14-21-18-5-3-4-6-22(18)29-24(27(21)26-20)17-11-12-23(28-2)19(25)13-17/h3-13,21,24H,14H2,1-2H3/t21-,24-/m1/s1.
What are the key properties of (5R,10bR)-5-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-5-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 449.35 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-5-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92837794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).