9-bromo-2',2'-dimethyl-2-(5-methylthiophen-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]

C21H23BrN2O2S — CID 5186297

IUPAC9-bromo-2',2'-dimethyl-2-(5-methylthiophen-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
SMILESCc1ccc(C2=NN3C(C2)c2cc(Br)ccc2OC32CCOC(C)(C)C2)s1
InChIInChI=1S/C21H23BrN2O2S/c1-13-4-7-19(27-13)16-11-17-15-10-14(22)5-6-18(15)26-21(24(17)23-16)8-9-25-20(2,3)12-21/h4-7,10,17H,8-9,11-12H2,1-3H3
InChIKeyDDWSVIYYHIDQKF-UHFFFAOYSA-N
MW447.40 g/mol
LogP5.65
Rot. Bonds1

About 9-bromo-2',2'-dimethyl-2-(5-methylthiophen-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]

9-bromo-2',2'-dimethyl-2-(5-methylthiophen-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane] (PubChem CID 5186297) has the molecular formula C21H23BrN2O2S and a molecular weight of 447.40 g/mol. Its IUPAC name is 9-bromo-2',2'-dimethyl-2-(5-methylthiophen-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane].

Molecular Properties

Compound Name9-bromo-2',2'-dimethyl-2-(5-methylthiophen-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
PubChem CID5186297
Molecular FormulaC21H23BrN2O2S
Molecular Weight447.40 g/mol
Exact Mass446.07
IUPAC Name9-bromo-2',2'-dimethyl-2-(5-methylthiophen-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
SMILESCc1ccc(C2=NN3C(C2)c2cc(Br)ccc2OC32CCOC(C)(C)C2)s1
InChIInChI=1S/C21H23BrN2O2S/c1-13-4-7-19(27-13)16-11-17-15-10-14(22)5-6-18(15)26-21(24(17)23-16)8-9-25-20(2,3)12-21/h4-7,10,17H,8-9,11-12H2,1-3H3
InChIKeyDDWSVIYYHIDQKF-UHFFFAOYSA-N
XLogP5.65
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.40
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Methoxyphenyl)-5-(2-thienyl)-1,10B-dihydropyrazolo(1,5-C)(1,3)benzoxazine
CID 3121935
5-(3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3900407
4-Phenyl-2-thiophen-2-yl-1,9b-dihydro-5-oxa-3,3a-diaza-cyclopenta[a]naphthalene
CID 3121948
9'-Bromo-1-methyl-2'-(2-thienyl)-1',10b'-dihydrospiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazine]
CID 3410378
9-Bromo-5,5-dimethyl-2-(thiophen-2-yl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 3121989
9-Bromo-2-(thiophen-2-YL)-1,10B-dihydrospiro[benzo[E]pyrazolo[1,5-C][1,3]oxazine-5,1'-cyclopentane]
CID 3121991
5-(2-Methoxyphenyl)-2-(2-thienyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 4551439
2-Thien-2-yl-1,10b-dihydrospiro(pyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane)
CID 3121939
2-[2-(Thiophen-2-yl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol
CID 4117831
5-Ethyl-2-(thiophen-2-yl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 4145615
4-(9-BR-5,5-DI-ME-1,10B-Dihydropyrazolo(1,5-C)(1,3)benzoxazin-2-YL)PH ME ether
CID 3121899
4-(9-BR-5-PR-1,10B-Dihydropyrazolo(1,5-C)(1,3)benzoxazin-2-YL)PH methyl ether
CID 3121900

Frequently Asked Questions

What is the IUPAC name of 9-bromo-2',2'-dimethyl-2-(5-methylthiophen-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]?
The IUPAC name of 9-bromo-2',2'-dimethyl-2-(5-methylthiophen-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane] (CID 5186297) is 9-bromo-2',2'-dimethyl-2-(5-methylthiophen-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane].
What is the SMILES notation for 9-bromo-2',2'-dimethyl-2-(5-methylthiophen-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]?
The canonical SMILES for 9-bromo-2',2'-dimethyl-2-(5-methylthiophen-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane] is Cc1ccc(C2=NN3C(C2)c2cc(Br)ccc2OC32CCOC(C)(C)C2)s1.
What is the InChIKey of 9-bromo-2',2'-dimethyl-2-(5-methylthiophen-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]?
The InChIKey is DDWSVIYYHIDQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O2S/c1-13-4-7-19(27-13)16-11-17-15-10-14(22)5-6-18(15)26-21(24(17)23-16)8-9-25-20(2,3)12-21/h4-7,10,17H,8-9,11-12H2,1-3H3.
What are the key properties of 9-bromo-2',2'-dimethyl-2-(5-methylthiophen-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]?
9-bromo-2',2'-dimethyl-2-(5-methylthiophen-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane] has a molecular weight of 447.40 g/mol, XLogP of 5.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2',2'-dimethyl-2-(5-methylthiophen-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane] is sourced from PubChem (CID 5186297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).