4,6-dibromo-1,2,3,3a,4,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydrobenzo[e]perimidin-7-one

C15H22Br2N2O — CID 57351642

IUPAC4,6-dibromo-1,2,3,3a,4,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydrobenzo[e]perimidin-7-one
SMILESO=C1C2CCCCC2C2NCNC3C(Br)CC(Br)C1C32
InChIInChI=1S/C15H22Br2N2O/c16-9-5-10(17)14-12-11(9)15(20)8-4-2-1-3-7(8)13(12)18-6-19-14/h7-14,18-19H,1-6H2
InChIKeyLTFRBIXFBSFGGA-UHFFFAOYSA-N
MW406.16 g/mol
LogP2.43
Rot. Bonds

About 4,6-dibromo-1,2,3,3a,4,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydrobenzo[e]perimidin-7-one

4,6-dibromo-1,2,3,3a,4,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydrobenzo[e]perimidin-7-one (PubChem CID 57351642) has the molecular formula C15H22Br2N2O and a molecular weight of 406.16 g/mol. Its IUPAC name is 4,6-dibromo-1,2,3,3a,4,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydrobenzo[e]perimidin-7-one.

Molecular Properties

Compound Name4,6-dibromo-1,2,3,3a,4,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydrobenzo[e]perimidin-7-one
PubChem CID57351642
Molecular FormulaC15H22Br2N2O
Molecular Weight406.16 g/mol
Exact Mass404.01
IUPAC Name4,6-dibromo-1,2,3,3a,4,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydrobenzo[e]perimidin-7-one
SMILESO=C1C2CCCCC2C2NCNC3C(Br)CC(Br)C1C32
InChIInChI=1S/C15H22Br2N2O/c16-9-5-10(17)14-12-11(9)15(20)8-4-2-1-3-7(8)13(12)18-6-19-14/h7-14,18-19H,1-6H2
InChIKeyLTFRBIXFBSFGGA-UHFFFAOYSA-N
XLogP2.43
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.16
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,6-dibromo-1,2,3,3a,4,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydrobenzo[e]perimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-dibromo-1,2,3,3a,4,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydrobenzo[e]perimidin-7-one?
The IUPAC name of 4,6-dibromo-1,2,3,3a,4,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydrobenzo[e]perimidin-7-one (CID 57351642) is 4,6-dibromo-1,2,3,3a,4,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydrobenzo[e]perimidin-7-one.
What is the SMILES notation for 4,6-dibromo-1,2,3,3a,4,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydrobenzo[e]perimidin-7-one?
The canonical SMILES for 4,6-dibromo-1,2,3,3a,4,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydrobenzo[e]perimidin-7-one is O=C1C2CCCCC2C2NCNC3C(Br)CC(Br)C1C32.
What is the InChIKey of 4,6-dibromo-1,2,3,3a,4,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydrobenzo[e]perimidin-7-one?
The InChIKey is LTFRBIXFBSFGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2N2O/c16-9-5-10(17)14-12-11(9)15(20)8-4-2-1-3-7(8)13(12)18-6-19-14/h7-14,18-19H,1-6H2.
What are the key properties of 4,6-dibromo-1,2,3,3a,4,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydrobenzo[e]perimidin-7-one?
4,6-dibromo-1,2,3,3a,4,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydrobenzo[e]perimidin-7-one has a molecular weight of 406.16 g/mol, XLogP of 2.43, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-1,2,3,3a,4,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydrobenzo[e]perimidin-7-one is sourced from PubChem (CID 57351642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).