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

C27H26ClN3O — CID 3751272

IUPAC1'-benzyl-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESClc1ccc(C2=NN3C(C2)c2ccccc2OC32CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H26ClN3O/c28-22-12-10-21(11-13-22)24-18-25-23-8-4-5-9-26(23)32-27(31(25)29-24)14-16-30(17-15-27)19-20-6-2-1-3-7-20/h1-13,25H,14-19H2
InChIKeyRAQSTIMHJILCDJ-UHFFFAOYSA-N
MW443.98 g/mol
LogP5.88
Rot. Bonds3

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

1'-benzyl-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 3751272) has the molecular formula C27H26ClN3O and a molecular weight of 443.98 g/mol. Its IUPAC name is 1'-benzyl-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name1'-benzyl-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID3751272
Molecular FormulaC27H26ClN3O
Molecular Weight443.98 g/mol
Exact Mass443.18
IUPAC Name1'-benzyl-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESClc1ccc(C2=NN3C(C2)c2ccccc2OC32CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H26ClN3O/c28-22-12-10-21(11-13-22)24-18-25-23-8-4-5-9-26(23)32-27(31(25)29-24)14-16-30(17-15-27)19-20-6-2-1-3-7-20/h1-13,25H,14-19H2
InChIKeyRAQSTIMHJILCDJ-UHFFFAOYSA-N
XLogP5.88
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of 1'-benzyl-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 3751272) is 1'-benzyl-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for 1'-benzyl-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for 1'-benzyl-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is Clc1ccc(C2=NN3C(C2)c2ccccc2OC32CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1'-benzyl-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is RAQSTIMHJILCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O/c28-22-12-10-21(11-13-22)24-18-25-23-8-4-5-9-26(23)32-27(31(25)29-24)14-16-30(17-15-27)19-20-6-2-1-3-7-20/h1-13,25H,14-19H2.
What are the key properties of 1'-benzyl-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
1'-benzyl-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 443.98 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 3751272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).