9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

C23H20BrN3O2 — CID 3479140

IUPAC9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3C(C2)c2cc(Br)ccc2OC3(C)c2ccncc2)cc1
InChIInChI=1S/C23H20BrN3O2/c1-23(16-9-11-25-12-10-16)27-21(19-13-17(24)5-8-22(19)29-23)14-20(26-27)15-3-6-18(28-2)7-4-15/h3-13,21H,14H2,1-2H3
InChIKeyLQIGTMNUEBHJEP-UHFFFAOYSA-N
MW450.34 g/mol
LogP5.27
Rot. Bonds3

About 9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3479140) has the molecular formula C23H20BrN3O2 and a molecular weight of 450.34 g/mol. Its IUPAC name is 9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
PubChem CID3479140
Molecular FormulaC23H20BrN3O2
Molecular Weight450.34 g/mol
Exact Mass449.07
IUPAC Name9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3C(C2)c2cc(Br)ccc2OC3(C)c2ccncc2)cc1
InChIInChI=1S/C23H20BrN3O2/c1-23(16-9-11-25-12-10-16)27-21(19-13-17(24)5-8-22(19)29-23)14-20(26-27)15-3-6-18(28-2)7-4-15/h3-13,21H,14H2,1-2H3
InChIKeyLQIGTMNUEBHJEP-UHFFFAOYSA-N
XLogP5.27
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.34
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (CID 3479140) is 9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is COc1ccc(C2=NN3C(C2)c2cc(Br)ccc2OC3(C)c2ccncc2)cc1.
What is the InChIKey of 9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is LQIGTMNUEBHJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O2/c1-23(16-9-11-25-12-10-16)27-21(19-13-17(24)5-8-22(19)29-23)14-20(26-27)15-3-6-18(28-2)7-4-15/h3-13,21H,14H2,1-2H3.
What are the key properties of 9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 450.34 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3479140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).