5-bromo-12-ethyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one

C14H18BrN5O — CID 58081647

IUPAC5-bromo-12-ethyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
SMILESCCCCCn1c2c(c(=O)n3c(CC)nnc13)CC(Br)=N2
InChIInChI=1S/C14H18BrN5O/c1-3-5-6-7-19-12-9(8-10(15)16-12)13(21)20-11(4-2)17-18-14(19)20/h3-8H2,1-2H3
InChIKeyCZFWEQOCMRTNRR-UHFFFAOYSA-N
MW352.24 g/mol
LogP2.62
Rot. Bonds5

About 5-bromo-12-ethyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one

5-bromo-12-ethyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one (PubChem CID 58081647) has the molecular formula C14H18BrN5O and a molecular weight of 352.24 g/mol. Its IUPAC name is 5-bromo-12-ethyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one.

Molecular Properties

Compound Name5-bromo-12-ethyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
PubChem CID58081647
Molecular FormulaC14H18BrN5O
Molecular Weight352.24 g/mol
Exact Mass351.07
IUPAC Name5-bromo-12-ethyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
SMILESCCCCCn1c2c(c(=O)n3c(CC)nnc13)CC(Br)=N2
InChIInChI=1S/C14H18BrN5O/c1-3-5-6-7-19-12-9(8-10(15)16-12)13(21)20-11(4-2)17-18-14(19)20/h3-8H2,1-2H3
InChIKeyCZFWEQOCMRTNRR-UHFFFAOYSA-N
XLogP2.62
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-bromo-12-ethyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-12-ethyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The IUPAC name of 5-bromo-12-ethyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one (CID 58081647) is 5-bromo-12-ethyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one.
What is the SMILES notation for 5-bromo-12-ethyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The canonical SMILES for 5-bromo-12-ethyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one is CCCCCn1c2c(c(=O)n3c(CC)nnc13)CC(Br)=N2.
What is the InChIKey of 5-bromo-12-ethyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The InChIKey is CZFWEQOCMRTNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5O/c1-3-5-6-7-19-12-9(8-10(15)16-12)13(21)20-11(4-2)17-18-14(19)20/h3-8H2,1-2H3.
What are the key properties of 5-bromo-12-ethyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
5-bromo-12-ethyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one has a molecular weight of 352.24 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-12-ethyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one is sourced from PubChem (CID 58081647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).