6-bromo-1'-(4-ethoxy-8-ethylquinoline-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

C26H26BrN3O4 — CID 59144467

IUPAC6-bromo-1'-(4-ethoxy-8-ethylquinoline-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCCOc1cc(C(=O)N2CCC3(CC2)NC(=O)c2cc(Br)ccc2O3)nc2c(CC)cccc12
InChIInChI=1S/C26H26BrN3O4/c1-3-16-6-5-7-18-22(33-4-2)15-20(28-23(16)18)25(32)30-12-10-26(11-13-30)29-24(31)19-14-17(27)8-9-21(19)34-26/h5-9,14-15H,3-4,10-13H2,1-2H3,(H,29,31)
InChIKeyIERSRXPPUCYKIE-UHFFFAOYSA-N
MW524.42 g/mol
LogP4.71
Rot. Bonds4

About 6-bromo-1'-(4-ethoxy-8-ethylquinoline-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

6-bromo-1'-(4-ethoxy-8-ethylquinoline-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 59144467) has the molecular formula C26H26BrN3O4 and a molecular weight of 524.42 g/mol. Its IUPAC name is 6-bromo-1'-(4-ethoxy-8-ethylquinoline-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-bromo-1'-(4-ethoxy-8-ethylquinoline-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID59144467
Molecular FormulaC26H26BrN3O4
Molecular Weight524.42 g/mol
Exact Mass523.11
IUPAC Name6-bromo-1'-(4-ethoxy-8-ethylquinoline-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCCOc1cc(C(=O)N2CCC3(CC2)NC(=O)c2cc(Br)ccc2O3)nc2c(CC)cccc12
InChIInChI=1S/C26H26BrN3O4/c1-3-16-6-5-7-18-22(33-4-2)15-20(28-23(16)18)25(32)30-12-10-26(11-13-30)29-24(31)19-14-17(27)8-9-21(19)34-26/h5-9,14-15H,3-4,10-13H2,1-2H3,(H,29,31)
InChIKeyIERSRXPPUCYKIE-UHFFFAOYSA-N
XLogP4.71
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.42
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1'-(4-ethoxy-8-ethylquinoline-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 6-bromo-1'-(4-ethoxy-8-ethylquinoline-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (CID 59144467) is 6-bromo-1'-(4-ethoxy-8-ethylquinoline-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-bromo-1'-(4-ethoxy-8-ethylquinoline-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 6-bromo-1'-(4-ethoxy-8-ethylquinoline-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is CCOc1cc(C(=O)N2CCC3(CC2)NC(=O)c2cc(Br)ccc2O3)nc2c(CC)cccc12.
What is the InChIKey of 6-bromo-1'-(4-ethoxy-8-ethylquinoline-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is IERSRXPPUCYKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O4/c1-3-16-6-5-7-18-22(33-4-2)15-20(28-23(16)18)25(32)30-12-10-26(11-13-30)29-24(31)19-14-17(27)8-9-21(19)34-26/h5-9,14-15H,3-4,10-13H2,1-2H3,(H,29,31).
What are the key properties of 6-bromo-1'-(4-ethoxy-8-ethylquinoline-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
6-bromo-1'-(4-ethoxy-8-ethylquinoline-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 524.42 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1'-(4-ethoxy-8-ethylquinoline-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 59144467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).