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

C23H24ClN3O2 — CID 7602767

IUPAC1-[(10bR)-2-(4-chlorophenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)Oc1ccc(C)cc1[C@H]1CC(c3ccc(Cl)cc3)=NN12
InChIInChI=1S/C23H24ClN3O2/c1-15-3-8-22-19(13-15)21-14-20(17-4-6-18(24)7-5-17)25-27(21)23(29-22)9-11-26(12-10-23)16(2)28/h3-8,13,21H,9-12,14H2,1-2H3/t21-/m1/s1
InChIKeyUNZKSPWXVBJLAE-OAQYLSRUSA-N
MW409.92 g/mol
LogP4.53
Rot. Bonds1

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

1-[(10bR)-2-(4-chlorophenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone (PubChem CID 7602767) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 1-[(10bR)-2-(4-chlorophenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name1-[(10bR)-2-(4-chlorophenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
PubChem CID7602767
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name1-[(10bR)-2-(4-chlorophenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)Oc1ccc(C)cc1[C@H]1CC(c3ccc(Cl)cc3)=NN12
InChIInChI=1S/C23H24ClN3O2/c1-15-3-8-22-19(13-15)21-14-20(17-4-6-18(24)7-5-17)25-27(21)23(29-22)9-11-26(12-10-23)16(2)28/h3-8,13,21H,9-12,14H2,1-2H3/t21-/m1/s1
InChIKeyUNZKSPWXVBJLAE-OAQYLSRUSA-N
XLogP4.53
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(10bR)-9-bromo-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 135901218
9-chloro-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3121808
9-chloro-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3550731
ethyl 9-chloro-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
CID 135760384
ethyl (10bS)-9-chloro-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
CID 135901213
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-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone
CID 3762157
(10bR)-2-(2,4-dichlorophenyl)-1',9-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7707731
(10bS)-2-(4-bromophenyl)-9-chloro-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 40794046
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)-2-(4-chlorophenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 1-[(10bR)-2-(4-chlorophenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone (CID 7602767) is 1-[(10bR)-2-(4-chlorophenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 1-[(10bR)-2-(4-chlorophenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 1-[(10bR)-2-(4-chlorophenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone is CC(=O)N1CCC2(CC1)Oc1ccc(C)cc1[C@H]1CC(c3ccc(Cl)cc3)=NN12.
What is the InChIKey of 1-[(10bR)-2-(4-chlorophenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone?
The InChIKey is UNZKSPWXVBJLAE-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-15-3-8-22-19(13-15)21-14-20(17-4-6-18(24)7-5-17)25-27(21)23(29-22)9-11-26(12-10-23)16(2)28/h3-8,13,21H,9-12,14H2,1-2H3/t21-/m1/s1.
What are the key properties of 1-[(10bR)-2-(4-chlorophenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone?
1-[(10bR)-2-(4-chlorophenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone has a molecular weight of 409.92 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(10bR)-2-(4-chlorophenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 7602767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).