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

C24H27N3O2 — CID 2040811

IUPAC1-[(10bR)-9-methyl-2-(4-methylphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)Oc1ccc(C)cc1[C@H]1C=C(c3ccc(C)cc3)NN12
InChIInChI=1S/C24H27N3O2/c1-16-4-7-19(8-5-16)21-15-22-20-14-17(2)6-9-23(20)29-24(27(22)25-21)10-12-26(13-11-24)18(3)28/h4-9,14-15,22,25H,10-13H2,1-3H3/t22-/m1/s1
InChIKeyOVBUPJBMNNYRTF-JOCHJYFZSA-N
MW389.50 g/mol
LogP3.94
Rot. Bonds1

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

1-[(10bR)-9-methyl-2-(4-methylphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone (PubChem CID 2040811) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[(10bR)-9-methyl-2-(4-methylphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name1-[(10bR)-9-methyl-2-(4-methylphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
PubChem CID2040811
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name1-[(10bR)-9-methyl-2-(4-methylphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)Oc1ccc(C)cc1[C@H]1C=C(c3ccc(C)cc3)NN12
InChIInChI=1S/C24H27N3O2/c1-16-4-7-19(8-5-16)21-15-22-20-14-17(2)6-9-23(20)29-24(27(22)25-21)10-12-26(13-11-24)18(3)28/h4-9,14-15,22,25H,10-13H2,1-3H3/t22-/m1/s1
InChIKeyOVBUPJBMNNYRTF-JOCHJYFZSA-N
XLogP3.94
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(10bR)-2-(4-methoxyphenyl)-9-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 2048262
1-(7-methoxy-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone
CID 4059824
9-bromo-1'-methyl-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 4290055
(10bS)-9-bromo-1'-methylsulfonyl-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 2045772
1-[(10bR)-2-(4-chlorophenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 7602767
1-[2-(4-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 4687395
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-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone
CID 131650533
9-bromo-2-(furan-2-yl)-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 4290381
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
2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 4290389
1-[(10bS)-7-methoxy-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 7441374

Frequently Asked Questions

What is the IUPAC name of 1-[(10bR)-9-methyl-2-(4-methylphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 1-[(10bR)-9-methyl-2-(4-methylphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone (CID 2040811) is 1-[(10bR)-9-methyl-2-(4-methylphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 1-[(10bR)-9-methyl-2-(4-methylphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 1-[(10bR)-9-methyl-2-(4-methylphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone is CC(=O)N1CCC2(CC1)Oc1ccc(C)cc1[C@H]1C=C(c3ccc(C)cc3)NN12.
What is the InChIKey of 1-[(10bR)-9-methyl-2-(4-methylphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone?
The InChIKey is OVBUPJBMNNYRTF-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-16-4-7-19(8-5-16)21-15-22-20-14-17(2)6-9-23(20)29-24(27(22)25-21)10-12-26(13-11-24)18(3)28/h4-9,14-15,22,25H,10-13H2,1-3H3/t22-/m1/s1.
What are the key properties of 1-[(10bR)-9-methyl-2-(4-methylphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone?
1-[(10bR)-9-methyl-2-(4-methylphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone has a molecular weight of 389.50 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(10bR)-9-methyl-2-(4-methylphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 2040811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).