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

C24H28BrN3O2 — CID 3826158

IUPAC9-bromo-2-(4-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCCCN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccc(OC)cc3)=NN12
InChIInChI=1S/C24H28BrN3O2/c1-3-12-27-13-10-24(11-14-27)28-22(20-15-18(25)6-9-23(20)30-24)16-21(26-28)17-4-7-19(29-2)8-5-17/h4-9,15,22H,3,10-14,16H2,1-2H3
InChIKeyDZZXFSLRKYTBEG-UHFFFAOYSA-N
MW470.41 g/mol
LogP5.20
Rot. Bonds4

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

9-bromo-2-(4-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 3826158) has the molecular formula C24H28BrN3O2 and a molecular weight of 470.41 g/mol. Its IUPAC name is 9-bromo-2-(4-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name9-bromo-2-(4-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID3826158
Molecular FormulaC24H28BrN3O2
Molecular Weight470.41 g/mol
Exact Mass469.14
IUPAC Name9-bromo-2-(4-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCCCN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccc(OC)cc3)=NN12
InChIInChI=1S/C24H28BrN3O2/c1-3-12-27-13-10-24(11-14-27)28-22(20-15-18(25)6-9-23(20)30-24)16-21(26-28)17-4-7-19(29-2)8-5-17/h4-9,15,22H,3,10-14,16H2,1-2H3
InChIKeyDZZXFSLRKYTBEG-UHFFFAOYSA-N
XLogP5.20
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.41
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-(4-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of 9-bromo-2-(4-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 3826158) is 9-bromo-2-(4-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for 9-bromo-2-(4-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for 9-bromo-2-(4-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is CCCN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccc(OC)cc3)=NN12.
What is the InChIKey of 9-bromo-2-(4-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is DZZXFSLRKYTBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O2/c1-3-12-27-13-10-24(11-14-27)28-22(20-15-18(25)6-9-23(20)30-24)16-21(26-28)17-4-7-19(29-2)8-5-17/h4-9,15,22H,3,10-14,16H2,1-2H3.
What are the key properties of 9-bromo-2-(4-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
9-bromo-2-(4-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 470.41 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-(4-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 3826158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).