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

C22H25BrN4O — CID 3717232

IUPAC9-bromo-1'-propan-2-yl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCC(C)N1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3cccnc3)=NN12
InChIInChI=1S/C22H25BrN4O/c1-15(2)26-10-7-22(8-11-26)27-20(18-12-17(23)5-6-21(18)28-22)13-19(25-27)16-4-3-9-24-14-16/h3-6,9,12,14-15,20H,7-8,10-11,13H2,1-2H3
InChIKeyBAVNRKXIGOPEMT-UHFFFAOYSA-N
MW441.37 g/mol
LogP4.59
Rot. Bonds2

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

9-bromo-1'-propan-2-yl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 3717232) has the molecular formula C22H25BrN4O and a molecular weight of 441.37 g/mol. Its IUPAC name is 9-bromo-1'-propan-2-yl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name9-bromo-1'-propan-2-yl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID3717232
Molecular FormulaC22H25BrN4O
Molecular Weight441.37 g/mol
Exact Mass440.12
IUPAC Name9-bromo-1'-propan-2-yl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCC(C)N1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3cccnc3)=NN12
InChIInChI=1S/C22H25BrN4O/c1-15(2)26-10-7-22(8-11-26)27-20(18-12-17(23)5-6-21(18)28-22)13-19(25-27)16-4-3-9-24-14-16/h3-6,9,12,14-15,20H,7-8,10-11,13H2,1-2H3
InChIKeyBAVNRKXIGOPEMT-UHFFFAOYSA-N
XLogP4.59
TPSA40.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-1'-propan-2-yl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of 9-bromo-1'-propan-2-yl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 3717232) is 9-bromo-1'-propan-2-yl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for 9-bromo-1'-propan-2-yl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for 9-bromo-1'-propan-2-yl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is CC(C)N1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3cccnc3)=NN12.
What is the InChIKey of 9-bromo-1'-propan-2-yl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is BAVNRKXIGOPEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O/c1-15(2)26-10-7-22(8-11-26)27-20(18-12-17(23)5-6-21(18)28-22)13-19(25-27)16-4-3-9-24-14-16/h3-6,9,12,14-15,20H,7-8,10-11,13H2,1-2H3.
What are the key properties of 9-bromo-1'-propan-2-yl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
9-bromo-1'-propan-2-yl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 441.37 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1'-propan-2-yl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 3717232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).