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

C23H16BrN3O2 — CID 3799031

IUPAC9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
SMILESO=C1Nc2ccccc2C12Oc1ccc(Br)cc1C1CC(c3ccccc3)=NN12
InChIInChI=1S/C23H16BrN3O2/c24-15-10-11-21-16(12-15)20-13-19(14-6-2-1-3-7-14)26-27(20)23(29-21)17-8-4-5-9-18(17)25-22(23)28/h1-12,20H,13H2,(H,25,28)
InChIKeyHYHBZIOSMUDMLX-UHFFFAOYSA-N
MW446.30 g/mol
LogP4.80
Rot. Bonds1

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

9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one (PubChem CID 3799031) has the molecular formula C23H16BrN3O2 and a molecular weight of 446.30 g/mol. Its IUPAC name is 9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
PubChem CID3799031
Molecular FormulaC23H16BrN3O2
Molecular Weight446.30 g/mol
Exact Mass445.04
IUPAC Name9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
SMILESO=C1Nc2ccccc2C12Oc1ccc(Br)cc1C1CC(c3ccccc3)=NN12
InChIInChI=1S/C23H16BrN3O2/c24-15-10-11-21-16(12-15)20-13-19(14-6-2-1-3-7-14)26-27(20)23(29-21)17-8-4-5-9-18(17)25-22(23)28/h1-12,20H,13H2,(H,25,28)
InChIKeyHYHBZIOSMUDMLX-UHFFFAOYSA-N
XLogP4.80
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
The IUPAC name of 9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one (CID 3799031) is 9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one.
What is the SMILES notation for 9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
The canonical SMILES for 9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one is O=C1Nc2ccccc2C12Oc1ccc(Br)cc1C1CC(c3ccccc3)=NN12.
What is the InChIKey of 9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
The InChIKey is HYHBZIOSMUDMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN3O2/c24-15-10-11-21-16(12-15)20-13-19(14-6-2-1-3-7-14)26-27(20)23(29-21)17-8-4-5-9-18(17)25-22(23)28/h1-12,20H,13H2,(H,25,28).
What are the key properties of 9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one has a molecular weight of 446.30 g/mol, XLogP of 4.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one is sourced from PubChem (CID 3799031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).