(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-(3,4,5-triethoxyphenyl)methanone

C28H32FN3O4 — CID 53025879

IUPAC(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-(3,4,5-triethoxyphenyl)methanone
SMILESCCOc1cc(C(=O)N2CCC3(CC2)Nc2cc(F)ccc2-n2cccc23)cc(OCC)c1OCC
InChIInChI=1S/C28H32FN3O4/c1-4-34-23-16-19(17-24(35-5-2)26(23)36-6-3)27(33)31-14-11-28(12-15-31)25-8-7-13-32(25)22-10-9-20(29)18-21(22)30-28/h7-10,13,16-18,30H,4-6,11-12,14-15H2,1-3H3
InChIKeyDSKQXRJHUWKKQI-UHFFFAOYSA-N
MW493.58 g/mol
LogP5.37
Rot. Bonds7

About (7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-(3,4,5-triethoxyphenyl)methanone

(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-(3,4,5-triethoxyphenyl)methanone (PubChem CID 53025879) has the molecular formula C28H32FN3O4 and a molecular weight of 493.58 g/mol. Its IUPAC name is (7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-(3,4,5-triethoxyphenyl)methanone.

Molecular Properties

Compound Name(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-(3,4,5-triethoxyphenyl)methanone
PubChem CID53025879
Molecular FormulaC28H32FN3O4
Molecular Weight493.58 g/mol
Exact Mass493.24
IUPAC Name(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-(3,4,5-triethoxyphenyl)methanone
SMILESCCOc1cc(C(=O)N2CCC3(CC2)Nc2cc(F)ccc2-n2cccc23)cc(OCC)c1OCC
InChIInChI=1S/C28H32FN3O4/c1-4-34-23-16-19(17-24(35-5-2)26(23)36-6-3)27(33)31-14-11-28(12-15-31)25-8-7-13-32(25)22-10-9-20(29)18-21(22)30-28/h7-10,13,16-18,30H,4-6,11-12,14-15H2,1-3H3
InChIKeyDSKQXRJHUWKKQI-UHFFFAOYSA-N
XLogP5.37
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-(3,4,5-triethoxyphenyl)methanone?
The IUPAC name of (7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-(3,4,5-triethoxyphenyl)methanone (CID 53025879) is (7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-(3,4,5-triethoxyphenyl)methanone.
What is the SMILES notation for (7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-(3,4,5-triethoxyphenyl)methanone?
The canonical SMILES for (7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-(3,4,5-triethoxyphenyl)methanone is CCOc1cc(C(=O)N2CCC3(CC2)Nc2cc(F)ccc2-n2cccc23)cc(OCC)c1OCC.
What is the InChIKey of (7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-(3,4,5-triethoxyphenyl)methanone?
The InChIKey is DSKQXRJHUWKKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O4/c1-4-34-23-16-19(17-24(35-5-2)26(23)36-6-3)27(33)31-14-11-28(12-15-31)25-8-7-13-32(25)22-10-9-20(29)18-21(22)30-28/h7-10,13,16-18,30H,4-6,11-12,14-15H2,1-3H3.
What are the key properties of (7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-(3,4,5-triethoxyphenyl)methanone?
(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-(3,4,5-triethoxyphenyl)methanone has a molecular weight of 493.58 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-(3,4,5-triethoxyphenyl)methanone is sourced from PubChem (CID 53025879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).