8-(1-bromoethyl)-2-(4-methoxypiperidin-1-yl)-6-methylchromen-4-one

C18H22BrNO3 — CID 166035152

IUPAC8-(1-bromoethyl)-2-(4-methoxypiperidin-1-yl)-6-methylchromen-4-one
SMILESCOC1CCN(c2cc(=O)c3cc(C)cc(C(C)Br)c3o2)CC1
InChIInChI=1S/C18H22BrNO3/c1-11-8-14(12(2)19)18-15(9-11)16(21)10-17(23-18)20-6-4-13(22-3)5-7-20/h8-10,12-13H,4-7H2,1-3H3
InChIKeyZGTXLBCBBXZEHQ-UHFFFAOYSA-N
MW380.28 g/mol
LogP4.17
Rot. Bonds3

About 8-(1-bromoethyl)-2-(4-methoxypiperidin-1-yl)-6-methylchromen-4-one

8-(1-bromoethyl)-2-(4-methoxypiperidin-1-yl)-6-methylchromen-4-one (PubChem CID 166035152) has the molecular formula C18H22BrNO3 and a molecular weight of 380.28 g/mol. Its IUPAC name is 8-(1-bromoethyl)-2-(4-methoxypiperidin-1-yl)-6-methylchromen-4-one.

Molecular Properties

Compound Name8-(1-bromoethyl)-2-(4-methoxypiperidin-1-yl)-6-methylchromen-4-one
PubChem CID166035152
Molecular FormulaC18H22BrNO3
Molecular Weight380.28 g/mol
Exact Mass379.08
IUPAC Name8-(1-bromoethyl)-2-(4-methoxypiperidin-1-yl)-6-methylchromen-4-one
SMILESCOC1CCN(c2cc(=O)c3cc(C)cc(C(C)Br)c3o2)CC1
InChIInChI=1S/C18H22BrNO3/c1-11-8-14(12(2)19)18-15(9-11)16(21)10-17(23-18)20-6-4-13(22-3)5-7-20/h8-10,12-13H,4-7H2,1-3H3
InChIKeyZGTXLBCBBXZEHQ-UHFFFAOYSA-N
XLogP4.17
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(1-bromoethyl)-2-(4-methoxypiperidin-1-yl)-6-methylchromen-4-one?
The IUPAC name of 8-(1-bromoethyl)-2-(4-methoxypiperidin-1-yl)-6-methylchromen-4-one (CID 166035152) is 8-(1-bromoethyl)-2-(4-methoxypiperidin-1-yl)-6-methylchromen-4-one.
What is the SMILES notation for 8-(1-bromoethyl)-2-(4-methoxypiperidin-1-yl)-6-methylchromen-4-one?
The canonical SMILES for 8-(1-bromoethyl)-2-(4-methoxypiperidin-1-yl)-6-methylchromen-4-one is COC1CCN(c2cc(=O)c3cc(C)cc(C(C)Br)c3o2)CC1.
What is the InChIKey of 8-(1-bromoethyl)-2-(4-methoxypiperidin-1-yl)-6-methylchromen-4-one?
The InChIKey is ZGTXLBCBBXZEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO3/c1-11-8-14(12(2)19)18-15(9-11)16(21)10-17(23-18)20-6-4-13(22-3)5-7-20/h8-10,12-13H,4-7H2,1-3H3.
What are the key properties of 8-(1-bromoethyl)-2-(4-methoxypiperidin-1-yl)-6-methylchromen-4-one?
8-(1-bromoethyl)-2-(4-methoxypiperidin-1-yl)-6-methylchromen-4-one has a molecular weight of 380.28 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-bromoethyl)-2-(4-methoxypiperidin-1-yl)-6-methylchromen-4-one is sourced from PubChem (CID 166035152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).