(10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]

C21H22Cl2N3O+ — CID 7420989

IUPAC(10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
SMILESC[NH+]1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(Cl)c(Cl)c3)=NN12
InChIInChI=1S/C21H21Cl2N3O/c1-25-10-8-21(9-11-25)26-19(15-4-2-3-5-20(15)27-21)13-18(24-26)14-6-7-16(22)17(23)12-14/h2-7,12,19H,8-11,13H2,1H3/p+1/t19-/m0/s1
InChIKeyGUECPVHEGZHYTI-IBGZPJMESA-O
MW403.33 g/mol
LogP3.54
Rot. Bonds1

About (10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]

(10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (PubChem CID 7420989) has the molecular formula C21H22Cl2N3O+ and a molecular weight of 403.33 g/mol. Its IUPAC name is (10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].

Molecular Properties

Compound Name(10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
PubChem CID7420989
Molecular FormulaC21H22Cl2N3O+
Molecular Weight403.33 g/mol
Exact Mass402.11
IUPAC Name(10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
SMILESC[NH+]1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(Cl)c(Cl)c3)=NN12
InChIInChI=1S/C21H21Cl2N3O/c1-25-10-8-21(9-11-25)26-19(15-4-2-3-5-20(15)27-21)13-18(24-26)14-6-7-16(22)17(23)12-14/h2-7,12,19H,8-11,13H2,1H3/p+1/t19-/m0/s1
InChIKeyGUECPVHEGZHYTI-IBGZPJMESA-O
XLogP3.54
TPSA29.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7420990
(10bS)-1'-methyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7150369
(10bR)-2-(2-chlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7392140
(10bS)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7367311
(10bS)-2-(4-bromophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7392269
(10bR)-2-(3,4-dimethoxyphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7367109
(10bR)-2-(3,4-dichlorophenyl)-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41010745
(10bR)-2-(furan-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 6954473
2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
CID 3121719
(10bS)-2-(5-bromothiophen-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7392158
(10bR)-2-(4-chlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1388183
(10bS)-2-(1,3-benzodioxol-5-yl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7410570

Frequently Asked Questions

What is the IUPAC name of (10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The IUPAC name of (10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (CID 7420989) is (10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].
What is the SMILES notation for (10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The canonical SMILES for (10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] is C[NH+]1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(Cl)c(Cl)c3)=NN12.
What is the InChIKey of (10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The InChIKey is GUECPVHEGZHYTI-IBGZPJMESA-O. The full InChI is InChI=1S/C21H21Cl2N3O/c1-25-10-8-21(9-11-25)26-19(15-4-2-3-5-20(15)27-21)13-18(24-26)14-6-7-16(22)17(23)12-14/h2-7,12,19H,8-11,13H2,1H3/p+1/t19-/m0/s1.
What are the key properties of (10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
(10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] has a molecular weight of 403.33 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] is sourced from PubChem (CID 7420989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).