11-bromo-4-(2-fluoroethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one

C13H13BrFN3O — CID 118261130

IUPAC11-bromo-4-(2-fluoroethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
SMILESCn1c2c(c3ccc(Br)nc31)C(=O)N(CCF)CC2
InChIInChI=1S/C13H13BrFN3O/c1-17-9-4-6-18(7-5-15)13(19)11(9)8-2-3-10(14)16-12(8)17/h2-3H,4-7H2,1H3
InChIKeyNATGSPYLMHSRGC-UHFFFAOYSA-N
MW326.17 g/mol
LogP2.30
Rot. Bonds2

About 11-bromo-4-(2-fluoroethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one

11-bromo-4-(2-fluoroethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one (PubChem CID 118261130) has the molecular formula C13H13BrFN3O and a molecular weight of 326.17 g/mol. Its IUPAC name is 11-bromo-4-(2-fluoroethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one.

Molecular Properties

Compound Name11-bromo-4-(2-fluoroethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
PubChem CID118261130
Molecular FormulaC13H13BrFN3O
Molecular Weight326.17 g/mol
Exact Mass325.02
IUPAC Name11-bromo-4-(2-fluoroethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
SMILESCn1c2c(c3ccc(Br)nc31)C(=O)N(CCF)CC2
InChIInChI=1S/C13H13BrFN3O/c1-17-9-4-6-18(7-5-15)13(19)11(9)8-2-3-10(14)16-12(8)17/h2-3H,4-7H2,1H3
InChIKeyNATGSPYLMHSRGC-UHFFFAOYSA-N
XLogP2.30
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-bromo-4-(2-fluoroethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The IUPAC name of 11-bromo-4-(2-fluoroethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one (CID 118261130) is 11-bromo-4-(2-fluoroethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one.
What is the SMILES notation for 11-bromo-4-(2-fluoroethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The canonical SMILES for 11-bromo-4-(2-fluoroethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one is Cn1c2c(c3ccc(Br)nc31)C(=O)N(CCF)CC2.
What is the InChIKey of 11-bromo-4-(2-fluoroethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The InChIKey is NATGSPYLMHSRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O/c1-17-9-4-6-18(7-5-15)13(19)11(9)8-2-3-10(14)16-12(8)17/h2-3H,4-7H2,1H3.
What are the key properties of 11-bromo-4-(2-fluoroethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
11-bromo-4-(2-fluoroethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one has a molecular weight of 326.17 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-4-(2-fluoroethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one is sourced from PubChem (CID 118261130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).