5-bromo-9'-chloro-2'-phenylspiro[1H-indole-3,5'-3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine]-2-one

C23H15BrClN3O2 — CID 3586890

IUPAC5-bromo-9'-chloro-2'-phenylspiro[1H-indole-3,5'-3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine]-2-one
SMILESO=C1Nc2ccc(Br)cc2C12Oc1ccc(Cl)cc1C1C=C(c3ccccc3)NN12
InChIInChI=1S/C23H15BrClN3O2/c24-14-6-8-18-17(10-14)23(22(29)26-18)28-20(16-11-15(25)7-9-21(16)30-23)12-19(27-28)13-4-2-1-3-5-13/h1-12,20,27H,(H,26,29)
InChIKeyNZIZLHOQIJGWSL-UHFFFAOYSA-N
MW480.75 g/mol
LogP5.20
Rot. Bonds1

About 5-bromo-9'-chloro-2'-phenylspiro[1H-indole-3,5'-3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine]-2-one

5-bromo-9'-chloro-2'-phenylspiro[1H-indole-3,5'-3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine]-2-one (PubChem CID 3586890) has the molecular formula C23H15BrClN3O2 and a molecular weight of 480.75 g/mol. Its IUPAC name is 5-bromo-9'-chloro-2'-phenylspiro[1H-indole-3,5'-3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine]-2-one.

Molecular Properties

Compound Name5-bromo-9'-chloro-2'-phenylspiro[1H-indole-3,5'-3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine]-2-one
PubChem CID3586890
Molecular FormulaC23H15BrClN3O2
Molecular Weight480.75 g/mol
Exact Mass479.00
IUPAC Name5-bromo-9'-chloro-2'-phenylspiro[1H-indole-3,5'-3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine]-2-one
SMILESO=C1Nc2ccc(Br)cc2C12Oc1ccc(Cl)cc1C1C=C(c3ccccc3)NN12
InChIInChI=1S/C23H15BrClN3O2/c24-14-6-8-18-17(10-14)23(22(29)26-18)28-20(16-11-15(25)7-9-21(16)30-23)12-19(27-28)13-4-2-1-3-5-13/h1-12,20,27H,(H,26,29)
InChIKeyNZIZLHOQIJGWSL-UHFFFAOYSA-N
XLogP5.20
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.75
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,10bR)-5',9-dibromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 98127515
9-bromo-1'-methyl-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 4290055
(10bS)-9-bromo-1'-methylsulfonyl-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 2045772
(5R,10bS)-9-chloro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 40596975
(5S,10bS)-5'-chloro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42422413
(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
(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,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)-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,10bS)-5'-chloro-2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42422418
9-methoxy-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 4526624

Frequently Asked Questions

What is the IUPAC name of 5-bromo-9'-chloro-2'-phenylspiro[1H-indole-3,5'-3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine]-2-one?
The IUPAC name of 5-bromo-9'-chloro-2'-phenylspiro[1H-indole-3,5'-3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine]-2-one (CID 3586890) is 5-bromo-9'-chloro-2'-phenylspiro[1H-indole-3,5'-3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine]-2-one.
What is the SMILES notation for 5-bromo-9'-chloro-2'-phenylspiro[1H-indole-3,5'-3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine]-2-one?
The canonical SMILES for 5-bromo-9'-chloro-2'-phenylspiro[1H-indole-3,5'-3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine]-2-one is O=C1Nc2ccc(Br)cc2C12Oc1ccc(Cl)cc1C1C=C(c3ccccc3)NN12.
What is the InChIKey of 5-bromo-9'-chloro-2'-phenylspiro[1H-indole-3,5'-3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine]-2-one?
The InChIKey is NZIZLHOQIJGWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrClN3O2/c24-14-6-8-18-17(10-14)23(22(29)26-18)28-20(16-11-15(25)7-9-21(16)30-23)12-19(27-28)13-4-2-1-3-5-13/h1-12,20,27H,(H,26,29).
What are the key properties of 5-bromo-9'-chloro-2'-phenylspiro[1H-indole-3,5'-3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine]-2-one?
5-bromo-9'-chloro-2'-phenylspiro[1H-indole-3,5'-3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine]-2-one has a molecular weight of 480.75 g/mol, XLogP of 5.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-9'-chloro-2'-phenylspiro[1H-indole-3,5'-3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine]-2-one is sourced from PubChem (CID 3586890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).