9-bromo-2-(furan-2-yl)-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]

C19H21BrN3O2+ — CID 4290381

IUPAC9-bromo-2-(furan-2-yl)-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
SMILESC[NH+]1CCC2(CC1)Oc1ccc(Br)cc1C1C=C(c3ccco3)NN12
InChIInChI=1S/C19H20BrN3O2/c1-22-8-6-19(7-9-22)23-16(12-15(21-23)18-3-2-10-24-18)14-11-13(20)4-5-17(14)25-19/h2-5,10-12,16,21H,6-9H2,1H3/p+1
InChIKeySDAOICOGMGGCCQ-UHFFFAOYSA-O
MW403.30 g/mol
LogP2.34
Rot. Bonds1

About 9-bromo-2-(furan-2-yl)-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]

9-bromo-2-(furan-2-yl)-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (PubChem CID 4290381) has the molecular formula C19H21BrN3O2+ and a molecular weight of 403.30 g/mol. Its IUPAC name is 9-bromo-2-(furan-2-yl)-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].

Molecular Properties

Compound Name9-bromo-2-(furan-2-yl)-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
PubChem CID4290381
Molecular FormulaC19H21BrN3O2+
Molecular Weight403.30 g/mol
Exact Mass402.08
IUPAC Name9-bromo-2-(furan-2-yl)-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
SMILESC[NH+]1CCC2(CC1)Oc1ccc(Br)cc1C1C=C(c3ccco3)NN12
InChIInChI=1S/C19H20BrN3O2/c1-22-8-6-19(7-9-22)23-16(12-15(21-23)18-3-2-10-24-18)14-11-13(20)4-5-17(14)25-19/h2-5,10-12,16,21H,6-9H2,1H3/p+1
InChIKeySDAOICOGMGGCCQ-UHFFFAOYSA-O
XLogP2.34
TPSA42.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9-bromo-1'-methyl-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 4290055
(10bS)-9-bromo-1'-methylsulfonyl-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 2045772
(10bS)-9-bromo-1'-ethyl-2-(furan-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7493432
9-methoxy-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 4526624
(10bS)-9-bromo-1'-methyl-2-(5-methylfuran-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 6972673
2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 4290389
(10bR)-2-(furan-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 6954473
(10bS)-9-bromo-1'-ethyl-2-(furan-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7493433
1-[9-bromo-2-(furan-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 3714091
1'-benzyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 3330107
1-[(10bR)-9-methyl-2-(4-methylphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 2040811
(10bS)-2-(2,4-dimethoxyphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
CID 2335571

Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-(furan-2-yl)-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The IUPAC name of 9-bromo-2-(furan-2-yl)-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (CID 4290381) is 9-bromo-2-(furan-2-yl)-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].
What is the SMILES notation for 9-bromo-2-(furan-2-yl)-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The canonical SMILES for 9-bromo-2-(furan-2-yl)-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] is C[NH+]1CCC2(CC1)Oc1ccc(Br)cc1C1C=C(c3ccco3)NN12.
What is the InChIKey of 9-bromo-2-(furan-2-yl)-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The InChIKey is SDAOICOGMGGCCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20BrN3O2/c1-22-8-6-19(7-9-22)23-16(12-15(21-23)18-3-2-10-24-18)14-11-13(20)4-5-17(14)25-19/h2-5,10-12,16,21H,6-9H2,1H3/p+1.
What are the key properties of 9-bromo-2-(furan-2-yl)-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
9-bromo-2-(furan-2-yl)-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] has a molecular weight of 403.30 g/mol, XLogP of 2.34, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-(furan-2-yl)-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] is sourced from PubChem (CID 4290381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).