1-[(10bR)-9-bromo-2-(2,4-dimethoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone

C24H26BrN3O4 — CID 41021259

IUPAC1-[(10bR)-9-bromo-2-(2,4-dimethoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
SMILESCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2OC32CCN(C(C)=O)CC2)c(OC)c1
InChIInChI=1S/C24H26BrN3O4/c1-15(29)27-10-8-24(9-11-27)28-21(19-12-16(25)4-7-22(19)32-24)14-20(26-28)18-6-5-17(30-2)13-23(18)31-3/h4-7,12-13,21H,8-11,14H2,1-3H3/t21-/m1/s1
InChIKeyRCRIFSRKEQCFSS-OAQYLSRUSA-N
MW500.39 g/mol
LogP4.35
Rot. Bonds3

About 1-[(10bR)-9-bromo-2-(2,4-dimethoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone

1-[(10bR)-9-bromo-2-(2,4-dimethoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone (PubChem CID 41021259) has the molecular formula C24H26BrN3O4 and a molecular weight of 500.39 g/mol. Its IUPAC name is 1-[(10bR)-9-bromo-2-(2,4-dimethoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name1-[(10bR)-9-bromo-2-(2,4-dimethoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
PubChem CID41021259
Molecular FormulaC24H26BrN3O4
Molecular Weight500.39 g/mol
Exact Mass499.11
IUPAC Name1-[(10bR)-9-bromo-2-(2,4-dimethoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
SMILESCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2OC32CCN(C(C)=O)CC2)c(OC)c1
InChIInChI=1S/C24H26BrN3O4/c1-15(29)27-10-8-24(9-11-27)28-21(19-12-16(25)4-7-22(19)32-24)14-20(26-28)18-6-5-17(30-2)13-23(18)31-3/h4-7,12-13,21H,8-11,14H2,1-3H3/t21-/m1/s1
InChIKeyRCRIFSRKEQCFSS-OAQYLSRUSA-N
XLogP4.35
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(10bR)-9-bromo-2-(2,4-dimethoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone with MolForge

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Related Compounds

1-[(10bS)-2-(2,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 41039970
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
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
1-[(10bR)-9-bromo-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 135901218
1-[(10bS)-9-bromo-2-pyridin-4-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 41079817
1-[2-(4-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 4687395
(10bR)-2-(2,4-dimethoxyphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7403752
(10bS)-2-(2,4-dimethoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 7689663
(10bS)-9-bromo-2-(2-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41076121
2-[(10bS)-9-bromo-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
CID 135901163
ethyl 9-bromo-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
CID 135760387
(10bR)-2-(2,4-dimethoxyphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7403751

Frequently Asked Questions

What is the IUPAC name of 1-[(10bR)-9-bromo-2-(2,4-dimethoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 1-[(10bR)-9-bromo-2-(2,4-dimethoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone (CID 41021259) is 1-[(10bR)-9-bromo-2-(2,4-dimethoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 1-[(10bR)-9-bromo-2-(2,4-dimethoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 1-[(10bR)-9-bromo-2-(2,4-dimethoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone is COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2OC32CCN(C(C)=O)CC2)c(OC)c1.
What is the InChIKey of 1-[(10bR)-9-bromo-2-(2,4-dimethoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone?
The InChIKey is RCRIFSRKEQCFSS-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26BrN3O4/c1-15(29)27-10-8-24(9-11-27)28-21(19-12-16(25)4-7-22(19)32-24)14-20(26-28)18-6-5-17(30-2)13-23(18)31-3/h4-7,12-13,21H,8-11,14H2,1-3H3/t21-/m1/s1.
What are the key properties of 1-[(10bR)-9-bromo-2-(2,4-dimethoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone?
1-[(10bR)-9-bromo-2-(2,4-dimethoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone has a molecular weight of 500.39 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(10bR)-9-bromo-2-(2,4-dimethoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 41021259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).