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

C25H24N2O3 — CID 11907449

IUPAC(5R,10bS)-5-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccc(C)c4)=NN23)cc1OC
InChIInChI=1S/C25H24N2O3/c1-16-7-6-8-17(13-16)20-15-21-19-9-4-5-10-22(19)30-25(27(21)26-20)18-11-12-23(28-2)24(14-18)29-3/h4-14,21,25H,15H2,1-3H3/t21-,25+/m0/s1
InChIKeyLLRGKPJWNBLBNQ-SQJMNOBHSA-N
MW400.48 g/mol
LogP5.25
Rot. Bonds4

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

(5R,10bS)-5-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 11907449) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is (5R,10bS)-5-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bS)-5-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID11907449
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name(5R,10bS)-5-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccc(C)c4)=NN23)cc1OC
InChIInChI=1S/C25H24N2O3/c1-16-7-6-8-17(13-16)20-15-21-19-9-4-5-10-22(19)30-25(27(21)26-20)18-11-12-23(28-2)24(14-18)29-3/h4-14,21,25H,15H2,1-3H3/t21-,25+/m0/s1
InChIKeyLLRGKPJWNBLBNQ-SQJMNOBHSA-N
XLogP5.25
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
5-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5160682
(5R,10bS)-2-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40999827
5-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3753595
(5S,10bS)-5-(3,4-dimethoxyphenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6984263
(5S,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98357054
(5R,10bR)-5-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837794
2-(3,4-dimethoxyphenyl)-8-[3-(2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl]-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 126576566
(5S,10bS)-5-(3-methoxy-4-phenylmethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454809
(5S,10bS)-2-(2,4-dichlorophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40955065
(5R,10bR)-5-(4-ethoxy-3-methoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837728

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-5-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bS)-5-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 11907449) is (5R,10bS)-5-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bS)-5-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bS)-5-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccc(C)c4)=NN23)cc1OC.
What is the InChIKey of (5R,10bS)-5-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is LLRGKPJWNBLBNQ-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-16-7-6-8-17(13-16)20-15-21-19-9-4-5-10-22(19)30-25(27(21)26-20)18-11-12-23(28-2)24(14-18)29-3/h4-14,21,25H,15H2,1-3H3/t21-,25+/m0/s1.
What are the key properties of (5R,10bS)-5-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bS)-5-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 400.48 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bS)-5-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 11907449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).