(5R,10bR)-9-bromo-1',5'-dimethyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-indole]-2'-one

C26H22BrN3O2 — CID 42418729

IUPAC(5R,10bR)-9-bromo-1',5'-dimethyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-indole]-2'-one
SMILESCc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@]32C(=O)N(C)c3ccc(C)cc32)cc1
InChIInChI=1S/C26H22BrN3O2/c1-15-4-7-17(8-5-15)21-14-23-19-13-18(27)9-11-24(19)32-26(30(23)28-21)20-12-16(2)6-10-22(20)29(3)25(26)31/h4-13,23H,14H2,1-3H3/t23-,26-/m1/s1
InChIKeyYLIVHOAWJHQCOP-ZEQKJWHPSA-N
MW488.39 g/mol
LogP5.44
Rot. Bonds1

About (5R,10bR)-9-bromo-1',5'-dimethyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-indole]-2'-one

(5R,10bR)-9-bromo-1',5'-dimethyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-indole]-2'-one (PubChem CID 42418729) has the molecular formula C26H22BrN3O2 and a molecular weight of 488.39 g/mol. Its IUPAC name is (5R,10bR)-9-bromo-1',5'-dimethyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-indole]-2'-one.

Molecular Properties

Compound Name(5R,10bR)-9-bromo-1',5'-dimethyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-indole]-2'-one
PubChem CID42418729
Molecular FormulaC26H22BrN3O2
Molecular Weight488.39 g/mol
Exact Mass487.09
IUPAC Name(5R,10bR)-9-bromo-1',5'-dimethyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-indole]-2'-one
SMILESCc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@]32C(=O)N(C)c3ccc(C)cc32)cc1
InChIInChI=1S/C26H22BrN3O2/c1-15-4-7-17(8-5-15)21-14-23-19-13-18(27)9-11-24(19)32-26(30(23)28-21)20-12-16(2)6-10-22(20)29(3)25(26)31/h4-13,23H,14H2,1-3H3/t23-,26-/m1/s1
InChIKeyYLIVHOAWJHQCOP-ZEQKJWHPSA-N
XLogP5.44
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.39
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,10bR)-2-(4-bromophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-indole]-2'-one
CID 175663530
(5R,10bR)-9-bromo-5'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42418676
(5R,10bS)-9-bromo-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 7902576
(5S,10bR)-5',9-dibromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 98127515
(5R,10bS)-2-(4-chlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-indole]-2'-one
CID 7232608
(5S,10bS)-9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 98286127
9-bromo-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol
CID 3792371
1-[(10bR)-9-bromo-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 41066743
9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 3799031
(10bS)-9-bromo-2-(4-methylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 40925081
9-bromo-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3792370
9-bromo-1'-methyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3767629

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-9-bromo-1',5'-dimethyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-indole]-2'-one?
The IUPAC name of (5R,10bR)-9-bromo-1',5'-dimethyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-indole]-2'-one (CID 42418729) is (5R,10bR)-9-bromo-1',5'-dimethyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-indole]-2'-one.
What is the SMILES notation for (5R,10bR)-9-bromo-1',5'-dimethyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-indole]-2'-one?
The canonical SMILES for (5R,10bR)-9-bromo-1',5'-dimethyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-indole]-2'-one is Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@]32C(=O)N(C)c3ccc(C)cc32)cc1.
What is the InChIKey of (5R,10bR)-9-bromo-1',5'-dimethyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-indole]-2'-one?
The InChIKey is YLIVHOAWJHQCOP-ZEQKJWHPSA-N. The full InChI is InChI=1S/C26H22BrN3O2/c1-15-4-7-17(8-5-15)21-14-23-19-13-18(27)9-11-24(19)32-26(30(23)28-21)20-12-16(2)6-10-22(20)29(3)25(26)31/h4-13,23H,14H2,1-3H3/t23-,26-/m1/s1.
What are the key properties of (5R,10bR)-9-bromo-1',5'-dimethyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-indole]-2'-one?
(5R,10bR)-9-bromo-1',5'-dimethyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-indole]-2'-one has a molecular weight of 488.39 g/mol, XLogP of 5.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-9-bromo-1',5'-dimethyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-indole]-2'-one is sourced from PubChem (CID 42418729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).