9-bromo-2-(4-bromophenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

C23H25Br2N3O — CID 3400827

IUPAC9-bromo-2-(4-bromophenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCCCN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccc(Br)cc3)=NN12
InChIInChI=1S/C23H25Br2N3O/c1-2-11-27-12-9-23(10-13-27)28-21(19-14-18(25)7-8-22(19)29-23)15-20(26-28)16-3-5-17(24)6-4-16/h3-8,14,21H,2,9-13,15H2,1H3
InChIKeyWTSCZGUKFYBRBM-UHFFFAOYSA-N
MW519.28 g/mol
LogP5.96
Rot. Bonds3

About 9-bromo-2-(4-bromophenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

9-bromo-2-(4-bromophenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 3400827) has the molecular formula C23H25Br2N3O and a molecular weight of 519.28 g/mol. Its IUPAC name is 9-bromo-2-(4-bromophenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name9-bromo-2-(4-bromophenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID3400827
Molecular FormulaC23H25Br2N3O
Molecular Weight519.28 g/mol
Exact Mass517.04
IUPAC Name9-bromo-2-(4-bromophenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCCCN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccc(Br)cc3)=NN12
InChIInChI=1S/C23H25Br2N3O/c1-2-11-27-12-9-23(10-13-27)28-21(19-14-18(25)7-8-22(19)29-23)15-20(26-28)16-3-5-17(24)6-4-16/h3-8,14,21H,2,9-13,15H2,1H3
InChIKeyWTSCZGUKFYBRBM-UHFFFAOYSA-N
XLogP5.96
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.28
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-(4-bromophenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of 9-bromo-2-(4-bromophenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 3400827) is 9-bromo-2-(4-bromophenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for 9-bromo-2-(4-bromophenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for 9-bromo-2-(4-bromophenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is CCCN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccc(Br)cc3)=NN12.
What is the InChIKey of 9-bromo-2-(4-bromophenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is WTSCZGUKFYBRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Br2N3O/c1-2-11-27-12-9-23(10-13-27)28-21(19-14-18(25)7-8-22(19)29-23)15-20(26-28)16-3-5-17(24)6-4-16/h3-8,14,21H,2,9-13,15H2,1H3.
What are the key properties of 9-bromo-2-(4-bromophenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
9-bromo-2-(4-bromophenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 519.28 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-(4-bromophenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 3400827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).