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

C24H27N3O3 — CID 2048262

IUPAC1-[(10bR)-2-(4-methoxyphenyl)-9-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
SMILESCOc1ccc(C2=C[C@@H]3c4cc(C)ccc4OC4(CCN(C(C)=O)CC4)N3N2)cc1
InChIInChI=1S/C24H27N3O3/c1-16-4-9-23-20(14-16)22-15-21(18-5-7-19(29-3)8-6-18)25-27(22)24(30-23)10-12-26(13-11-24)17(2)28/h4-9,14-15,22,25H,10-13H2,1-3H3/t22-/m1/s1
InChIKeyYTHSITONEJYHFI-JOCHJYFZSA-N
MW405.50 g/mol
LogP3.64
Rot. Bonds2

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

1-[(10bR)-2-(4-methoxyphenyl)-9-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone (PubChem CID 2048262) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[(10bR)-2-(4-methoxyphenyl)-9-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name1-[(10bR)-2-(4-methoxyphenyl)-9-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
PubChem CID2048262
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name1-[(10bR)-2-(4-methoxyphenyl)-9-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
SMILESCOc1ccc(C2=C[C@@H]3c4cc(C)ccc4OC4(CCN(C(C)=O)CC4)N3N2)cc1
InChIInChI=1S/C24H27N3O3/c1-16-4-9-23-20(14-16)22-15-21(18-5-7-19(29-3)8-6-18)25-27(22)24(30-23)10-12-26(13-11-24)17(2)28/h4-9,14-15,22,25H,10-13H2,1-3H3/t22-/m1/s1
InChIKeyYTHSITONEJYHFI-JOCHJYFZSA-N
XLogP3.64
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-[2-(4-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 4687395
9-methoxy-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 4526624
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
(10bS)-2-(2,4-dimethoxyphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
CID 2335571
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
(10bR)-1'-benzyl-2-(4-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41010633
2-(4-methoxyphenoxy)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)propanamide
CID 132655388
2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 4290389

Frequently Asked Questions

What is the IUPAC name of 1-[(10bR)-2-(4-methoxyphenyl)-9-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 1-[(10bR)-2-(4-methoxyphenyl)-9-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone (CID 2048262) is 1-[(10bR)-2-(4-methoxyphenyl)-9-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 1-[(10bR)-2-(4-methoxyphenyl)-9-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 1-[(10bR)-2-(4-methoxyphenyl)-9-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone is COc1ccc(C2=C[C@@H]3c4cc(C)ccc4OC4(CCN(C(C)=O)CC4)N3N2)cc1.
What is the InChIKey of 1-[(10bR)-2-(4-methoxyphenyl)-9-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone?
The InChIKey is YTHSITONEJYHFI-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-16-4-9-23-20(14-16)22-15-21(18-5-7-19(29-3)8-6-18)25-27(22)24(30-23)10-12-26(13-11-24)17(2)28/h4-9,14-15,22,25H,10-13H2,1-3H3/t22-/m1/s1.
What are the key properties of 1-[(10bR)-2-(4-methoxyphenyl)-9-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone?
1-[(10bR)-2-(4-methoxyphenyl)-9-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone has a molecular weight of 405.50 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(10bR)-2-(4-methoxyphenyl)-9-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 2048262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).