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

C19H22N3O2+ — CID 6954473

IUPAC(10bR)-2-(furan-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
SMILESC[NH+]1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccco3)=NN12
InChIInChI=1S/C19H21N3O2/c1-21-10-8-19(9-11-21)22-16(14-5-2-3-6-17(14)24-19)13-15(20-22)18-7-4-12-23-18/h2-7,12,16H,8-11,13H2,1H3/p+1/t16-/m1/s1
InChIKeyUSPYSSDFDADJTF-MRXNPFEDSA-O
MW324.40 g/mol
LogP1.83
Rot. Bonds1

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

(10bR)-2-(furan-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (PubChem CID 6954473) has the molecular formula C19H22N3O2+ and a molecular weight of 324.40 g/mol. Its IUPAC name is (10bR)-2-(furan-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].

Molecular Properties

Compound Name(10bR)-2-(furan-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
PubChem CID6954473
Molecular FormulaC19H22N3O2+
Molecular Weight324.40 g/mol
Exact Mass324.17
IUPAC Name(10bR)-2-(furan-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
SMILESC[NH+]1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccco3)=NN12
InChIInChI=1S/C19H21N3O2/c1-21-10-8-19(9-11-21)22-16(14-5-2-3-6-17(14)24-19)13-15(20-22)18-7-4-12-23-18/h2-7,12,16H,8-11,13H2,1H3/p+1/t16-/m1/s1
InChIKeyUSPYSSDFDADJTF-MRXNPFEDSA-O
XLogP1.83
TPSA42.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(10bR)-1'-benzyl-2-(furan-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 6973154
(10bS)-1'-methyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7150369
(10bR)-2-(2-chlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7392140
(10bS)-2-(4-bromophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7392269
(10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7420989
(10bS)-2-(5-bromothiophen-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7392158
(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
(10bS)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7367311
(10bR)-2-(3,4-dimethoxyphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7367109
(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
(10bS)-1'-methyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 919442

Frequently Asked Questions

What is the IUPAC name of (10bR)-2-(furan-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The IUPAC name of (10bR)-2-(furan-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (CID 6954473) is (10bR)-2-(furan-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].
What is the SMILES notation for (10bR)-2-(furan-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The canonical SMILES for (10bR)-2-(furan-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] is C[NH+]1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccco3)=NN12.
What is the InChIKey of (10bR)-2-(furan-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The InChIKey is USPYSSDFDADJTF-MRXNPFEDSA-O. The full InChI is InChI=1S/C19H21N3O2/c1-21-10-8-19(9-11-21)22-16(14-5-2-3-6-17(14)24-19)13-15(20-22)18-7-4-12-23-18/h2-7,12,16H,8-11,13H2,1H3/p+1/t16-/m1/s1.
What are the key properties of (10bR)-2-(furan-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
(10bR)-2-(furan-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] has a molecular weight of 324.40 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-2-(furan-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] is sourced from PubChem (CID 6954473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).