2-(4-chlorophenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

C23H26ClN3O — CID 3830738

IUPAC2-(4-chlorophenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCC(C)N1CCC2(CC1)Oc1ccccc1C1CC(c3ccc(Cl)cc3)=NN12
InChIInChI=1S/C23H26ClN3O/c1-16(2)26-13-11-23(12-14-26)27-21(19-5-3-4-6-22(19)28-23)15-20(25-27)17-7-9-18(24)10-8-17/h3-10,16,21H,11-15H2,1-2H3
InChIKeyGLTZEBFFIPXPTP-UHFFFAOYSA-N
MW395.93 g/mol
LogP5.08
Rot. Bonds2

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

2-(4-chlorophenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 3830738) has the molecular formula C23H26ClN3O and a molecular weight of 395.93 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name2-(4-chlorophenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID3830738
Molecular FormulaC23H26ClN3O
Molecular Weight395.93 g/mol
Exact Mass395.18
IUPAC Name2-(4-chlorophenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCC(C)N1CCC2(CC1)Oc1ccccc1C1CC(c3ccc(Cl)cc3)=NN12
InChIInChI=1S/C23H26ClN3O/c1-16(2)26-13-11-23(12-14-26)27-21(19-5-3-4-6-22(19)28-23)15-20(25-27)17-7-9-18(24)10-8-17/h3-10,16,21H,11-15H2,1-2H3
InChIKeyGLTZEBFFIPXPTP-UHFFFAOYSA-N
XLogP5.08
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.93
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of 2-(4-chlorophenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 3830738) is 2-(4-chlorophenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for 2-(4-chlorophenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for 2-(4-chlorophenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is CC(C)N1CCC2(CC1)Oc1ccccc1C1CC(c3ccc(Cl)cc3)=NN12.
What is the InChIKey of 2-(4-chlorophenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is GLTZEBFFIPXPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O/c1-16(2)26-13-11-23(12-14-26)27-21(19-5-3-4-6-22(19)28-23)15-20(25-27)17-7-9-18(24)10-8-17/h3-10,16,21H,11-15H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
2-(4-chlorophenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 395.93 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 3830738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).