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

C23H20BrN3O2 — CID 92836822

IUPAC(5S,10bR)-9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@]3(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/t21-,23+/m1/s1
InChIKeyLQIGTMNUEBHJEP-GGAORHGYSA-N
MW450.34 g/mol
LogP5.27
Rot. Bonds3

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

(5S,10bR)-9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92836822) has the molecular formula C23H20BrN3O2 and a molecular weight of 450.34 g/mol. Its IUPAC name is (5S,10bR)-9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92836822
Molecular FormulaC23H20BrN3O2
Molecular Weight450.34 g/mol
Exact Mass449.07
IUPAC Name(5S,10bR)-9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@]3(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/t21-,23+/m1/s1
InChIKeyLQIGTMNUEBHJEP-GGAORHGYSA-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

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

(5R,10bS)-9-bromo-5-methyl-2-naphthalen-2-yl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 92643983
9-bromo-5-(4-bromophenyl)-5-methyl-2-naphthalen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 3131188
(5S,10bS)-9-bromo-2-(4-methoxyphenyl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
CID 40925801
5-(4-bromophenyl)-9-chloro-2-(4-fluorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 75539230
(5S,10bR)-9-chloro-2-(4-methoxyphenyl)-5-methyl-5-propyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 92844126
1-[(10bS)-9-bromo-2-pyridin-4-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 41079817
(10bS)-9-bromo-1'-methylsulfonyl-2-pyridin-4-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 40977472
(10bR)-2-(4-bromophenyl)-9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 51413868
(5S,10bR)-5-methyl-2,5-diphenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 98769083
7,9-dibromo-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
CID 4261286
(5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844979
(5R,10bR)-9-bromo-2-(4-methoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11946661

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (CID 92836822) is (5S,10bR)-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 (5S,10bR)-9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@]3(C)c2ccncc2)cc1.
What is the InChIKey of (5S,10bR)-9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is LQIGTMNUEBHJEP-GGAORHGYSA-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/t21-,23+/m1/s1.
What are the key properties of (5S,10bR)-9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-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 (5S,10bR)-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 92836822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).