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

C22H23Cl2N3O — CID 7493915

IUPAC(10bS)-2-(2,4-dichlorophenyl)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCCN1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(Cl)cc3Cl)=NN12
InChIInChI=1S/C22H23Cl2N3O/c1-2-26-11-9-22(10-12-26)27-20(17-5-3-4-6-21(17)28-22)14-19(25-27)16-8-7-15(23)13-18(16)24/h3-8,13,20H,2,9-12,14H2,1H3/t20-/m0/s1
InChIKeyIXKSMAWTHOQNQN-FQEVSTJZSA-N
MW416.35 g/mol
LogP5.35
Rot. Bonds2

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

(10bS)-2-(2,4-dichlorophenyl)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 7493915) has the molecular formula C22H23Cl2N3O and a molecular weight of 416.35 g/mol. Its IUPAC name is (10bS)-2-(2,4-dichlorophenyl)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name(10bS)-2-(2,4-dichlorophenyl)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID7493915
Molecular FormulaC22H23Cl2N3O
Molecular Weight416.35 g/mol
Exact Mass415.12
IUPAC Name(10bS)-2-(2,4-dichlorophenyl)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCCN1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(Cl)cc3Cl)=NN12
InChIInChI=1S/C22H23Cl2N3O/c1-2-26-11-9-22(10-12-26)27-20(17-5-3-4-6-21(17)28-22)14-19(25-27)16-8-7-15(23)13-18(16)24/h3-8,13,20H,2,9-12,14H2,1H3/t20-/m0/s1
InChIKeyIXKSMAWTHOQNQN-FQEVSTJZSA-N
XLogP5.35
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.35
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(10bR)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
CID 135901148
(10bS)-2-(2-chlorophenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7407859
(10bR)-1'-ethyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41409769
(10bS)-1'-benzyl-2-(2-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41033481
(10bR)-2-(2,4-dichlorophenyl)-1',9-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7707731
(10bR)-2-(4-chlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1388183
(10bR)-2-(2-chlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7392140
(10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7420990
9-bromo-1'-ethyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3719751
1'-benzyl-2-(2-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3826292
4-[(10bS)-9-chloro-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol
CID 135901233
2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
CID 3121719

Frequently Asked Questions

What is the IUPAC name of (10bS)-2-(2,4-dichlorophenyl)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of (10bS)-2-(2,4-dichlorophenyl)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 7493915) is (10bS)-2-(2,4-dichlorophenyl)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for (10bS)-2-(2,4-dichlorophenyl)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for (10bS)-2-(2,4-dichlorophenyl)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is CCN1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(Cl)cc3Cl)=NN12.
What is the InChIKey of (10bS)-2-(2,4-dichlorophenyl)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is IXKSMAWTHOQNQN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23Cl2N3O/c1-2-26-11-9-22(10-12-26)27-20(17-5-3-4-6-21(17)28-22)14-19(25-27)16-8-7-15(23)13-18(16)24/h3-8,13,20H,2,9-12,14H2,1H3/t20-/m0/s1.
What are the key properties of (10bS)-2-(2,4-dichlorophenyl)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
(10bS)-2-(2,4-dichlorophenyl)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 416.35 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-2-(2,4-dichlorophenyl)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 7493915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).