(5R,10bS)-2-(3,4-dichlorophenyl)-7-methoxy-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]

C23H24Cl2N2O3 — CID 40915875

IUPAC(5R,10bS)-2-(3,4-dichlorophenyl)-7-methoxy-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
SMILESCOc1cccc2c1O[C@@]1(CCOC(C)(C)C1)N1N=C(c3ccc(Cl)c(Cl)c3)C[C@@H]21
InChIInChI=1S/C23H24Cl2N2O3/c1-22(2)13-23(9-10-29-22)27-19(15-5-4-6-20(28-3)21(15)30-23)12-18(26-27)14-7-8-16(24)17(25)11-14/h4-8,11,19H,9-10,12-13H2,1-3H3/t19-,23+/m0/s1
InChIKeyWENAUEXWDPYYJE-WMZHIEFXSA-N
MW447.36 g/mol
LogP5.83
Rot. Bonds2

About (5R,10bS)-2-(3,4-dichlorophenyl)-7-methoxy-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]

(5R,10bS)-2-(3,4-dichlorophenyl)-7-methoxy-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane] (PubChem CID 40915875) has the molecular formula C23H24Cl2N2O3 and a molecular weight of 447.36 g/mol. Its IUPAC name is (5R,10bS)-2-(3,4-dichlorophenyl)-7-methoxy-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane].

Molecular Properties

Compound Name(5R,10bS)-2-(3,4-dichlorophenyl)-7-methoxy-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
PubChem CID40915875
Molecular FormulaC23H24Cl2N2O3
Molecular Weight447.36 g/mol
Exact Mass446.12
IUPAC Name(5R,10bS)-2-(3,4-dichlorophenyl)-7-methoxy-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
SMILESCOc1cccc2c1O[C@@]1(CCOC(C)(C)C1)N1N=C(c3ccc(Cl)c(Cl)c3)C[C@@H]21
InChIInChI=1S/C23H24Cl2N2O3/c1-22(2)13-23(9-10-29-22)27-19(15-5-4-6-20(28-3)21(15)30-23)12-18(26-27)14-7-8-16(24)17(25)11-14/h4-8,11,19H,9-10,12-13H2,1-3H3/t19-,23+/m0/s1
InChIKeyWENAUEXWDPYYJE-WMZHIEFXSA-N
XLogP5.83
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.36
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5R,10bS)-2-(3,4-dichlorophenyl)-7-methoxy-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane] with MolForge

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Related Compounds

2-(4-chlorophenyl)-7-methoxy-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
CID 3763041
(10bR)-2-(3,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 7112941
(10bS)-2-(3,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 7112940
(10bS)-7-methoxy-2-(4-methylphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7707525
(10bS)-2-(4-chlorophenyl)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7493590
(10bS)-7-methoxy-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 6972676
(5R,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
CID 25426332
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
(10bR)-2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1177491
(10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41079696
(10bS)-7-methoxy-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7448130
(5S,10bS)-9-bromo-2-(4-methoxyphenyl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
CID 40925801

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-2-(3,4-dichlorophenyl)-7-methoxy-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]?
The IUPAC name of (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) is (5R,10bS)-2-(3,4-dichlorophenyl)-7-methoxy-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane].
What is the SMILES notation for (5R,10bS)-2-(3,4-dichlorophenyl)-7-methoxy-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]?
The canonical SMILES for (5R,10bS)-2-(3,4-dichlorophenyl)-7-methoxy-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane] is COc1cccc2c1O[C@@]1(CCOC(C)(C)C1)N1N=C(c3ccc(Cl)c(Cl)c3)C[C@@H]21.
What is the InChIKey of (5R,10bS)-2-(3,4-dichlorophenyl)-7-methoxy-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]?
The InChIKey is WENAUEXWDPYYJE-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H24Cl2N2O3/c1-22(2)13-23(9-10-29-22)27-19(15-5-4-6-20(28-3)21(15)30-23)12-18(26-27)14-7-8-16(24)17(25)11-14/h4-8,11,19H,9-10,12-13H2,1-3H3/t19-,23+/m0/s1.
What are the key properties of (5R,10bS)-2-(3,4-dichlorophenyl)-7-methoxy-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]?
(5R,10bS)-2-(3,4-dichlorophenyl)-7-methoxy-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane] has a molecular weight of 447.36 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bS)-2-(3,4-dichlorophenyl)-7-methoxy-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane] is sourced from PubChem (CID 40915875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).