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

C28H29N3O2 — CID 3826292

IUPAC1'-benzyl-2-(2-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCOc1ccccc1C1=NN2C(C1)c1ccccc1OC21CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H29N3O2/c1-32-26-13-7-5-11-22(26)24-19-25-23-12-6-8-14-27(23)33-28(31(25)29-24)15-17-30(18-16-28)20-21-9-3-2-4-10-21/h2-14,25H,15-20H2,1H3
InChIKeyVOOVECIRRTYXTP-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.23
Rot. Bonds4

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

1'-benzyl-2-(2-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 3826292) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 1'-benzyl-2-(2-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name1'-benzyl-2-(2-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID3826292
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name1'-benzyl-2-(2-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCOc1ccccc1C1=NN2C(C1)c1ccccc1OC21CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H29N3O2/c1-32-26-13-7-5-11-22(26)24-19-25-23-12-6-8-14-27(23)33-28(31(25)29-24)15-17-30(18-16-28)20-21-9-3-2-4-10-21/h2-14,25H,15-20H2,1H3
InChIKeyVOOVECIRRTYXTP-UHFFFAOYSA-N
XLogP5.23
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-Bromo-2-(4-bromophenyl)-1'-propyl-1,10B-dihydrospiro(benzo(E)pyrazolo(1,5-C)(1,3)oxazine-5,4'-piperidine)
CID 3400827
9-Bromo-2-(4-methoxyphenyl)-1'-propyl-1,10B-dihydrospiro[benzo[E]pyrazolo[1,5-C][1,3]oxazine-5,4'-piperidine]
CID 3826158
9-Bromo-2-(4-fluorophenyl)-1'-propyl-1,10B-dihydrospiro(benzo(E)pyrazolo(1,5-C)(1,3)oxazine-5,4'-piperidine)
CID 5113614
12'-Bromo-4'-(4-methoxyphenyl)-1-methyl-8'-oxa-5',6'-diazaspiro[piperidine-4,7'-tricyclo[7.4.0.0^{2,6}]tridecane]-1'(9'),4',10',12'-tetraene
CID 5165122
2,5-Diphenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 555190
9-Bromo-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3442850
2-(2-Chlorophenyl)-1'-methyl-1,10b-dihydrospiro[benzo[e]pyrazolo[1,5-c][1,3]oxazine-5,4'-piperidine]
CID 3473601
9-Bromo-2-(4-fluorophenyl)-1'-methyl-1,10b-dihydrospiro[benzo[e]pyrazolo[1,5-c][1,3]oxazine-5,4'-piperidine]
CID 3723094
2-Phenyl-1'-propyl-1,10B-dihydrospiro[benzo[E]pyrazolo[1,5-C][1,3]oxazine-5,4'-piperidine]
CID 3735585
9-Bromo-1'-isopropyl-2-phenyl-1,10b-dihydrospiro[benzo[e]pyrazolo[1,5-c][1,3]oxazine-5,4'-piperidine]
CID 3736302
9-(4-chlorophenyl)-14-benzylspiro[10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazine-6,4'-piperidine]
CID 3751272
2-(4-Bromophenyl)-1'-methyl-1,10b-dihydrospiro[benzo[e]pyrazolo[1,5-c][1,3]oxazine-5,4'-piperidine]
CID 3765560

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-2-(2-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of 1'-benzyl-2-(2-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 3826292) is 1'-benzyl-2-(2-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for 1'-benzyl-2-(2-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for 1'-benzyl-2-(2-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is COc1ccccc1C1=NN2C(C1)c1ccccc1OC21CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1'-benzyl-2-(2-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is VOOVECIRRTYXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-32-26-13-7-5-11-22(26)24-19-25-23-12-6-8-14-27(23)33-28(31(25)29-24)15-17-30(18-16-28)20-21-9-3-2-4-10-21/h2-14,25H,15-20H2,1H3.
What are the key properties of 1'-benzyl-2-(2-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
1'-benzyl-2-(2-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 439.56 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-2-(2-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 3826292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).