(5S,10bS)-9-bromo-2-(4-methoxyphenyl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]

C23H25BrN2O3 — CID 40925801

IUPAC(5S,10bS)-9-bromo-2-(4-methoxyphenyl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
SMILESCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@]32CCOC(C)(C)C2)cc1
InChIInChI=1S/C23H25BrN2O3/c1-22(2)14-23(10-11-28-22)26-20(18-12-16(24)6-9-21(18)29-23)13-19(25-26)15-4-7-17(27-3)8-5-15/h4-9,12,20H,10-11,13-14H2,1-3H3/t20-,23-/m0/s1
InChIKeyHPYNXNDLAQDAFI-REWPJTCUSA-N
MW457.37 g/mol
LogP5.29
Rot. Bonds2

About (5S,10bS)-9-bromo-2-(4-methoxyphenyl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]

(5S,10bS)-9-bromo-2-(4-methoxyphenyl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane] (PubChem CID 40925801) has the molecular formula C23H25BrN2O3 and a molecular weight of 457.37 g/mol. Its IUPAC name is (5S,10bS)-9-bromo-2-(4-methoxyphenyl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane].

Molecular Properties

Compound Name(5S,10bS)-9-bromo-2-(4-methoxyphenyl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
PubChem CID40925801
Molecular FormulaC23H25BrN2O3
Molecular Weight457.37 g/mol
Exact Mass456.10
IUPAC Name(5S,10bS)-9-bromo-2-(4-methoxyphenyl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
SMILESCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@]32CCOC(C)(C)C2)cc1
InChIInChI=1S/C23H25BrN2O3/c1-22(2)14-23(10-11-28-22)26-20(18-12-16(24)6-9-21(18)29-23)13-19(25-26)15-4-7-17(27-3)8-5-15/h4-9,12,20H,10-11,13-14H2,1-3H3/t20-,23-/m0/s1
InChIKeyHPYNXNDLAQDAFI-REWPJTCUSA-N
XLogP5.29
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.37
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5S,10bS)-9-bromo-2-(4-methoxyphenyl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane] with MolForge

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Related Compounds

(5R,10bS)-9-bromo-2',2'-dimethyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
CID 41066815
9-bromo-2',2'-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
CID 3450055
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
(5S,10bR)-9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 92836822
(5R,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
CID 25426332
9-bromo-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3792370
1-[(10bR)-9-bromo-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 41066743
9-bromo-2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 4537126
1-[2-(4-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 4687395
9-bromo-1'-methyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3767629
7,9-dibromo-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
CID 4261286
4-[(10bS)-9-bromo-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
CID 135901215

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-9-bromo-2-(4-methoxyphenyl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]?
The IUPAC name of (5S,10bS)-9-bromo-2-(4-methoxyphenyl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane] (CID 40925801) is (5S,10bS)-9-bromo-2-(4-methoxyphenyl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane].
What is the SMILES notation for (5S,10bS)-9-bromo-2-(4-methoxyphenyl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]?
The canonical SMILES for (5S,10bS)-9-bromo-2-(4-methoxyphenyl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane] is COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@]32CCOC(C)(C)C2)cc1.
What is the InChIKey of (5S,10bS)-9-bromo-2-(4-methoxyphenyl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]?
The InChIKey is HPYNXNDLAQDAFI-REWPJTCUSA-N. The full InChI is InChI=1S/C23H25BrN2O3/c1-22(2)14-23(10-11-28-22)26-20(18-12-16(24)6-9-21(18)29-23)13-19(25-26)15-4-7-17(27-3)8-5-15/h4-9,12,20H,10-11,13-14H2,1-3H3/t20-,23-/m0/s1.
What are the key properties of (5S,10bS)-9-bromo-2-(4-methoxyphenyl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]?
(5S,10bS)-9-bromo-2-(4-methoxyphenyl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane] has a molecular weight of 457.37 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-9-bromo-2-(4-methoxyphenyl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane] is sourced from PubChem (CID 40925801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).