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

C19H21BrN3OS+ — CID 7392158

IUPAC(10bS)-2-(5-bromothiophen-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(c3ccc(Br)s3)=NN12
InChIInChI=1S/C19H20BrN3OS/c1-22-10-8-19(9-11-22)23-15(13-4-2-3-5-16(13)24-19)12-14(21-23)17-6-7-18(20)25-17/h2-7,15H,8-12H2,1H3/p+1/t15-/m0/s1
InChIKeyOBUYOBUCXVACGO-HNNXBMFYSA-O
MW419.37 g/mol
LogP3.06
Rot. Bonds1

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

(10bS)-2-(5-bromothiophen-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (PubChem CID 7392158) has the molecular formula C19H21BrN3OS+ and a molecular weight of 419.37 g/mol. Its IUPAC name is (10bS)-2-(5-bromothiophen-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].

Molecular Properties

Compound Name(10bS)-2-(5-bromothiophen-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
PubChem CID7392158
Molecular FormulaC19H21BrN3OS+
Molecular Weight419.37 g/mol
Exact Mass418.06
IUPAC Name(10bS)-2-(5-bromothiophen-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(c3ccc(Br)s3)=NN12
InChIInChI=1S/C19H20BrN3OS/c1-22-10-8-19(9-11-22)23-15(13-4-2-3-5-16(13)24-19)12-14(21-23)17-6-7-18(20)25-17/h2-7,15H,8-12H2,1H3/p+1/t15-/m0/s1
InChIKeyOBUYOBUCXVACGO-HNNXBMFYSA-O
XLogP3.06
TPSA29.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (10bS)-2-(5-bromothiophen-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10bS)-2-(4-bromophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7392269
(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
(10bR)-2-(furan-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 6954473
(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-(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
(10bR)-4'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 7741474
2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3497219
(10bR)-2-(4-bromophenyl)-4'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 8007627
2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclododecane]
CID 3324617
2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3648151

Frequently Asked Questions

What is the IUPAC name of (10bS)-2-(5-bromothiophen-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The IUPAC name of (10bS)-2-(5-bromothiophen-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (CID 7392158) is (10bS)-2-(5-bromothiophen-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].
What is the SMILES notation for (10bS)-2-(5-bromothiophen-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The canonical SMILES for (10bS)-2-(5-bromothiophen-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(c3ccc(Br)s3)=NN12.
What is the InChIKey of (10bS)-2-(5-bromothiophen-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The InChIKey is OBUYOBUCXVACGO-HNNXBMFYSA-O. The full InChI is InChI=1S/C19H20BrN3OS/c1-22-10-8-19(9-11-22)23-15(13-4-2-3-5-16(13)24-19)12-14(21-23)17-6-7-18(20)25-17/h2-7,15H,8-12H2,1H3/p+1/t15-/m0/s1.
What are the key properties of (10bS)-2-(5-bromothiophen-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
(10bS)-2-(5-bromothiophen-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] has a molecular weight of 419.37 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-2-(5-bromothiophen-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] is sourced from PubChem (CID 7392158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).