2-bromo-7-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohepta-2,4,6-trien-1-one

C17H24BrNO5 — CID 15763135

IUPAC2-bromo-7-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohepta-2,4,6-trien-1-one
SMILESO=c1c(Br)ccccc1N1CCOCCOCCOCCOCC1
InChIInChI=1S/C17H24BrNO5/c18-15-3-1-2-4-16(17(15)20)19-5-7-21-9-11-23-13-14-24-12-10-22-8-6-19/h1-4H,5-14H2
InChIKeySCPRPRYWUBHHDE-UHFFFAOYSA-N
MW402.29 g/mol
LogP1.70
Rot. Bonds1

About 2-bromo-7-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohepta-2,4,6-trien-1-one

2-bromo-7-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohepta-2,4,6-trien-1-one (PubChem CID 15763135) has the molecular formula C17H24BrNO5 and a molecular weight of 402.29 g/mol. Its IUPAC name is 2-bromo-7-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-bromo-7-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohepta-2,4,6-trien-1-one
PubChem CID15763135
Molecular FormulaC17H24BrNO5
Molecular Weight402.29 g/mol
Exact Mass401.08
IUPAC Name2-bromo-7-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohepta-2,4,6-trien-1-one
SMILESO=c1c(Br)ccccc1N1CCOCCOCCOCCOCC1
InChIInChI=1S/C17H24BrNO5/c18-15-3-1-2-4-16(17(15)20)19-5-7-21-9-11-23-13-14-24-12-10-22-8-6-19/h1-4H,5-14H2
InChIKeySCPRPRYWUBHHDE-UHFFFAOYSA-N
XLogP1.70
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-bromo-7-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohepta-2,4,6-trien-1-one (CID 15763135) is 2-bromo-7-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-bromo-7-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-bromo-7-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohepta-2,4,6-trien-1-one is O=c1c(Br)ccccc1N1CCOCCOCCOCCOCC1.
What is the InChIKey of 2-bromo-7-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohepta-2,4,6-trien-1-one?
The InChIKey is SCPRPRYWUBHHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO5/c18-15-3-1-2-4-16(17(15)20)19-5-7-21-9-11-23-13-14-24-12-10-22-8-6-19/h1-4H,5-14H2.
What are the key properties of 2-bromo-7-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohepta-2,4,6-trien-1-one?
2-bromo-7-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohepta-2,4,6-trien-1-one has a molecular weight of 402.29 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 15763135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).