6,8-dibromo-1'-(oxolane-3-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one

C18H19Br2NO4 — CID 44770342

IUPAC6,8-dibromo-1'-(oxolane-3-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(C(=O)C3CCOC3)CC2)Oc2c(Br)cc(Br)cc21
InChIInChI=1S/C18H19Br2NO4/c19-12-7-13-15(22)9-18(25-16(13)14(20)8-12)2-4-21(5-3-18)17(23)11-1-6-24-10-11/h7-8,11H,1-6,9-10H2
InChIKeyIONLNKXDCAXUEY-UHFFFAOYSA-N
MW473.16 g/mol
LogP3.57
Rot. Bonds1

About 6,8-dibromo-1'-(oxolane-3-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one

6,8-dibromo-1'-(oxolane-3-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 44770342) has the molecular formula C18H19Br2NO4 and a molecular weight of 473.16 g/mol. Its IUPAC name is 6,8-dibromo-1'-(oxolane-3-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6,8-dibromo-1'-(oxolane-3-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID44770342
Molecular FormulaC18H19Br2NO4
Molecular Weight473.16 g/mol
Exact Mass470.97
IUPAC Name6,8-dibromo-1'-(oxolane-3-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(C(=O)C3CCOC3)CC2)Oc2c(Br)cc(Br)cc21
InChIInChI=1S/C18H19Br2NO4/c19-12-7-13-15(22)9-18(25-16(13)14(20)8-12)2-4-21(5-3-18)17(23)11-1-6-24-10-11/h7-8,11H,1-6,9-10H2
InChIKeyIONLNKXDCAXUEY-UHFFFAOYSA-N
XLogP3.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.16
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-1'-(oxolane-3-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6,8-dibromo-1'-(oxolane-3-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 44770342) is 6,8-dibromo-1'-(oxolane-3-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6,8-dibromo-1'-(oxolane-3-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6,8-dibromo-1'-(oxolane-3-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one is O=C1CC2(CCN(C(=O)C3CCOC3)CC2)Oc2c(Br)cc(Br)cc21.
What is the InChIKey of 6,8-dibromo-1'-(oxolane-3-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is IONLNKXDCAXUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Br2NO4/c19-12-7-13-15(22)9-18(25-16(13)14(20)8-12)2-4-21(5-3-18)17(23)11-1-6-24-10-11/h7-8,11H,1-6,9-10H2.
What are the key properties of 6,8-dibromo-1'-(oxolane-3-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
6,8-dibromo-1'-(oxolane-3-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 473.16 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-1'-(oxolane-3-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 44770342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).