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

C24H18BrN3O2 — CID 7902576

IUPAC(5R,10bS)-9-bromo-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
SMILESCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@]32C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C24H18BrN3O2/c1-14-6-8-15(9-7-14)20-13-21-17-12-16(25)10-11-22(17)30-24(28(21)27-20)18-4-2-3-5-19(18)26-23(24)29/h2-12,21H,13H2,1H3,(H,26,29)/t21-,24+/m0/s1
InChIKeyRIHTWEUTBQXIRY-XUZZJYLKSA-N
MW460.33 g/mol
LogP5.11
Rot. Bonds1

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

(5R,10bS)-9-bromo-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one (PubChem CID 7902576) has the molecular formula C24H18BrN3O2 and a molecular weight of 460.33 g/mol. Its IUPAC name is (5R,10bS)-9-bromo-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name(5R,10bS)-9-bromo-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
PubChem CID7902576
Molecular FormulaC24H18BrN3O2
Molecular Weight460.33 g/mol
Exact Mass459.06
IUPAC Name(5R,10bS)-9-bromo-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
SMILESCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@]32C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C24H18BrN3O2/c1-14-6-8-15(9-7-14)20-13-21-17-12-16(25)10-11-22(17)30-24(28(21)27-20)18-4-2-3-5-19(18)26-23(24)29/h2-12,21H,13H2,1H3,(H,26,29)/t21-,24+/m0/s1
InChIKeyRIHTWEUTBQXIRY-XUZZJYLKSA-N
XLogP5.11
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.33
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 3799031
(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
(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)-9-chloro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 40596975
9-chloro-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 23881192
(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
(5S,10bS)-2-(4-chlorophenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 6559302
(5R,10bR)-2-(4-bromophenyl)-9-chloro-5'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42422526
(5S,10bR)-9-bromo-5'-chloro-2-(3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42335693
(5S,10bS)-5'-bromo-7-methoxy-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42422496
(5S,10bS)-7-methoxy-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42454150

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-9-bromo-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
The IUPAC name of (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) is (5R,10bS)-9-bromo-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one.
What is the SMILES notation for (5R,10bS)-9-bromo-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
The canonical SMILES for (5R,10bS)-9-bromo-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one is Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@]32C(=O)Nc3ccccc32)cc1.
What is the InChIKey of (5R,10bS)-9-bromo-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
The InChIKey is RIHTWEUTBQXIRY-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H18BrN3O2/c1-14-6-8-15(9-7-14)20-13-21-17-12-16(25)10-11-22(17)30-24(28(21)27-20)18-4-2-3-5-19(18)26-23(24)29/h2-12,21H,13H2,1H3,(H,26,29)/t21-,24+/m0/s1.
What are the key properties of (5R,10bS)-9-bromo-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
(5R,10bS)-9-bromo-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one has a molecular weight of 460.33 g/mol, XLogP of 5.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bS)-9-bromo-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one is sourced from PubChem (CID 7902576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).