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

C21H21Cl2N3O — CID 7420990

IUPAC(10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCN1CCC2(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/t19-/m0/s1
InChIKeyGUECPVHEGZHYTI-IBGZPJMESA-N
MW402.33 g/mol
LogP4.96
Rot. Bonds1

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

(10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 7420990) has the molecular formula C21H21Cl2N3O and a molecular weight of 402.33 g/mol. Its IUPAC name is (10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name(10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID7420990
Molecular FormulaC21H21Cl2N3O
Molecular Weight402.33 g/mol
Exact Mass401.11
IUPAC Name(10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCN1CCC2(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/t19-/m0/s1
InChIKeyGUECPVHEGZHYTI-IBGZPJMESA-N
XLogP4.96
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(10bR)-2-(4-chlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1388183
(10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7420989
1'-methyl-2-(4-propan-2-ylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3327307
(10bR)-2-(3,4-dichlorophenyl)-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41010745
(10bS)-1'-methyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 919442
(10bR)-1'-methyl-2-pyridin-4-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 919422
(10bS)-2-(2,5-dimethylphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1417027
1',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 4018364
2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
CID 3121719
(10bS)-2-(4-bromophenyl)-9-chloro-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 40794046
9-bromo-1'-methyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3767629
(10bR)-2-(2-methoxyphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7376274

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'-piperidine]?
The IUPAC name of (10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 7420990) is (10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for (10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for (10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is CN1CCC2(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'-piperidine]?
The InChIKey is GUECPVHEGZHYTI-IBGZPJMESA-N. 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/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'-piperidine]?
(10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 402.33 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 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'-piperidine] is sourced from PubChem (CID 7420990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).