(10bR)-2-(2-chlorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

C21H22ClN3O2 — CID 2021583

IUPAC(10bR)-2-(2-chlorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCOc1cccc2c1OC1(CCNCC1)N1NC(c3ccccc3Cl)=C[C@H]21
InChIInChI=1S/C21H22ClN3O2/c1-26-19-8-4-6-15-18-13-17(14-5-2-3-7-16(14)22)24-25(18)21(27-20(15)19)9-11-23-12-10-21/h2-8,13,18,23-24H,9-12H2,1H3/t18-/m1/s1
InChIKeyFTZPIUCAPVUWHT-GOSISDBHSA-N
MW383.88 g/mol
LogP3.72
Rot. Bonds2

About (10bR)-2-(2-chlorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

(10bR)-2-(2-chlorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 2021583) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is (10bR)-2-(2-chlorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name(10bR)-2-(2-chlorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID2021583
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name(10bR)-2-(2-chlorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCOc1cccc2c1OC1(CCNCC1)N1NC(c3ccccc3Cl)=C[C@H]21
InChIInChI=1S/C21H22ClN3O2/c1-26-19-8-4-6-15-18-13-17(14-5-2-3-7-16(14)22)24-25(18)21(27-20(15)19)9-11-23-12-10-21/h2-8,13,18,23-24H,9-12H2,1H3/t18-/m1/s1
InChIKeyFTZPIUCAPVUWHT-GOSISDBHSA-N
XLogP3.72
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(7-methoxy-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone
CID 4059824
2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 4290389
1'-benzyl-2-(4-fluorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 5111279
1'-benzyl-7-methoxy-2-(3-methoxyphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 4135234
1'-benzyl-7-methoxy-2-(5-methylfuran-2-yl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 4290404
1'-benzyl-7-methoxy-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 4135235
(10bS)-2-(2,4-dimethoxyphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
CID 2335571
2-(2-chlorophenyl)-7-methoxy-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3279098
9-methoxy-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 4526624
7-methoxy-2-(4-methoxyphenyl)-5-phenyl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4564985
(5R,10bS)-2-(3,4-dichlorophenyl)-7-methoxy-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
CID 40915875
2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
CID 135901241

Frequently Asked Questions

What is the IUPAC name of (10bR)-2-(2-chlorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of (10bR)-2-(2-chlorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 2021583) is (10bR)-2-(2-chlorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for (10bR)-2-(2-chlorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for (10bR)-2-(2-chlorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is COc1cccc2c1OC1(CCNCC1)N1NC(c3ccccc3Cl)=C[C@H]21.
What is the InChIKey of (10bR)-2-(2-chlorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is FTZPIUCAPVUWHT-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-26-19-8-4-6-15-18-13-17(14-5-2-3-7-16(14)22)24-25(18)21(27-20(15)19)9-11-23-12-10-21/h2-8,13,18,23-24H,9-12H2,1H3/t18-/m1/s1.
What are the key properties of (10bR)-2-(2-chlorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
(10bR)-2-(2-chlorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 383.88 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-2-(2-chlorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 2021583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).