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

C19H20BrN3OS — CID 3410378

IUPAC9-bromo-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3cccs3)=NN12
InChIInChI=1S/C19H20BrN3OS/c1-22-8-6-19(7-9-22)23-16(12-15(21-23)18-3-2-10-25-18)14-11-13(20)4-5-17(14)24-19/h2-5,10-11,16H,6-9,12H2,1H3
InChIKeyCBVZFLUXVZOPFP-UHFFFAOYSA-N
MW418.36 g/mol
LogP4.48
Rot. Bonds1

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

9-bromo-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 3410378) has the molecular formula C19H20BrN3OS and a molecular weight of 418.36 g/mol. Its IUPAC name is 9-bromo-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name9-bromo-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID3410378
Molecular FormulaC19H20BrN3OS
Molecular Weight418.36 g/mol
Exact Mass417.05
IUPAC Name9-bromo-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3cccs3)=NN12
InChIInChI=1S/C19H20BrN3OS/c1-22-8-6-19(7-9-22)23-16(12-15(21-23)18-3-2-10-25-18)14-11-13(20)4-5-17(14)24-19/h2-5,10-11,16H,6-9,12H2,1H3
InChIKeyCBVZFLUXVZOPFP-UHFFFAOYSA-N
XLogP4.48
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of 9-bromo-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 3410378) is 9-bromo-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for 9-bromo-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for 9-bromo-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is CN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3cccs3)=NN12.
What is the InChIKey of 9-bromo-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is CBVZFLUXVZOPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3OS/c1-22-8-6-19(7-9-22)23-16(12-15(21-23)18-3-2-10-25-18)14-11-13(20)4-5-17(14)24-19/h2-5,10-11,16H,6-9,12H2,1H3.
What are the key properties of 9-bromo-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
9-bromo-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 418.36 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 3410378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).