9-bromo-2-phenyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

C23H26BrN3O — CID 3736302

IUPAC9-bromo-2-phenyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCC(C)N1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccccc3)=NN12
InChIInChI=1S/C23H26BrN3O/c1-16(2)26-12-10-23(11-13-26)27-21(19-14-18(24)8-9-22(19)28-23)15-20(25-27)17-6-4-3-5-7-17/h3-9,14,16,21H,10-13,15H2,1-2H3
InChIKeyXXMRRDBZMDAOOR-UHFFFAOYSA-N
MW440.39 g/mol
LogP5.19
Rot. Bonds2

About 9-bromo-2-phenyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

9-bromo-2-phenyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 3736302) has the molecular formula C23H26BrN3O and a molecular weight of 440.39 g/mol. Its IUPAC name is 9-bromo-2-phenyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name9-bromo-2-phenyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID3736302
Molecular FormulaC23H26BrN3O
Molecular Weight440.39 g/mol
Exact Mass439.13
IUPAC Name9-bromo-2-phenyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCC(C)N1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccccc3)=NN12
InChIInChI=1S/C23H26BrN3O/c1-16(2)26-12-10-23(11-13-26)27-21(19-14-18(24)8-9-22(19)28-23)15-20(25-27)17-6-4-3-5-7-17/h3-9,14,16,21H,10-13,15H2,1-2H3
InChIKeyXXMRRDBZMDAOOR-UHFFFAOYSA-N
XLogP5.19
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.39
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-phenyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of 9-bromo-2-phenyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 3736302) is 9-bromo-2-phenyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for 9-bromo-2-phenyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for 9-bromo-2-phenyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is CC(C)N1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccccc3)=NN12.
What is the InChIKey of 9-bromo-2-phenyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is XXMRRDBZMDAOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O/c1-16(2)26-12-10-23(11-13-26)27-21(19-14-18(24)8-9-22(19)28-23)15-20(25-27)17-6-4-3-5-7-17/h3-9,14,16,21H,10-13,15H2,1-2H3.
What are the key properties of 9-bromo-2-phenyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
9-bromo-2-phenyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 440.39 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-phenyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 3736302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).