1-(7-ethoxy-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone

C24H27N3O3 — CID 5104865

IUPAC1-(7-ethoxy-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone
SMILESCCOc1cccc2c1OC1(CCN(C(C)=O)CC1)N1N=C(c3ccccc3)CC21
InChIInChI=1S/C24H27N3O3/c1-3-29-22-11-7-10-19-21-16-20(18-8-5-4-6-9-18)25-27(21)24(30-23(19)22)12-14-26(15-13-24)17(2)28/h4-11,21H,3,12-16H2,1-2H3
InChIKeyUHEDIZQGASYNER-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.97
Rot. Bonds3

About 1-(7-ethoxy-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone

1-(7-ethoxy-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone (PubChem CID 5104865) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-(7-ethoxy-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone.

Molecular Properties

Compound Name1-(7-ethoxy-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone
PubChem CID5104865
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name1-(7-ethoxy-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone
SMILESCCOc1cccc2c1OC1(CCN(C(C)=O)CC1)N1N=C(c3ccccc3)CC21
InChIInChI=1S/C24H27N3O3/c1-3-29-22-11-7-10-19-21-16-20(18-8-5-4-6-9-18)25-27(21)24(30-23(19)22)12-14-26(15-13-24)17(2)28/h4-11,21H,3,12-16H2,1-2H3
InChIKeyUHEDIZQGASYNER-UHFFFAOYSA-N
XLogP3.97
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(7-ethoxy-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone?
The IUPAC name of 1-(7-ethoxy-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone (CID 5104865) is 1-(7-ethoxy-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone.
What is the SMILES notation for 1-(7-ethoxy-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone?
The canonical SMILES for 1-(7-ethoxy-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone is CCOc1cccc2c1OC1(CCN(C(C)=O)CC1)N1N=C(c3ccccc3)CC21.
What is the InChIKey of 1-(7-ethoxy-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone?
The InChIKey is UHEDIZQGASYNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-3-29-22-11-7-10-19-21-16-20(18-8-5-4-6-9-18)25-27(21)24(30-23(19)22)12-14-26(15-13-24)17(2)28/h4-11,21H,3,12-16H2,1-2H3.
What are the key properties of 1-(7-ethoxy-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone?
1-(7-ethoxy-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone has a molecular weight of 405.50 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethoxy-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone is sourced from PubChem (CID 5104865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).