1-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)azepane

C19H23Br2NO — CID 23731486

IUPAC1-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)azepane
SMILESBrc1cc(Br)c2c(c1)C=C1CCCCC1(N1CCCCCC1)O2
InChIInChI=1S/C19H23Br2NO/c20-16-12-14-11-15-7-3-4-8-19(15,23-18(14)17(21)13-16)22-9-5-1-2-6-10-22/h11-13H,1-10H2
InChIKeyNWSGPJUOTFASMG-UHFFFAOYSA-N
MW441.21 g/mol
LogP6.13
Rot. Bonds1

About 1-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)azepane

1-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)azepane (PubChem CID 23731486) has the molecular formula C19H23Br2NO and a molecular weight of 441.21 g/mol. Its IUPAC name is 1-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)azepane.

Molecular Properties

Compound Name1-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)azepane
PubChem CID23731486
Molecular FormulaC19H23Br2NO
Molecular Weight441.21 g/mol
Exact Mass439.01
IUPAC Name1-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)azepane
SMILESBrc1cc(Br)c2c(c1)C=C1CCCCC1(N1CCCCCC1)O2
InChIInChI=1S/C19H23Br2NO/c20-16-12-14-11-15-7-3-4-8-19(15,23-18(14)17(21)13-16)22-9-5-1-2-6-10-22/h11-13H,1-10H2
InChIKeyNWSGPJUOTFASMG-UHFFFAOYSA-N
XLogP6.13
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.21
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)azepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)azepane?
The IUPAC name of 1-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)azepane (CID 23731486) is 1-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)azepane.
What is the SMILES notation for 1-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)azepane?
The canonical SMILES for 1-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)azepane is Brc1cc(Br)c2c(c1)C=C1CCCCC1(N1CCCCCC1)O2.
What is the InChIKey of 1-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)azepane?
The InChIKey is NWSGPJUOTFASMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Br2NO/c20-16-12-14-11-15-7-3-4-8-19(15,23-18(14)17(21)13-16)22-9-5-1-2-6-10-22/h11-13H,1-10H2.
What are the key properties of 1-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)azepane?
1-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)azepane has a molecular weight of 441.21 g/mol, XLogP of 6.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)azepane is sourced from PubChem (CID 23731486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).