N-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide

C18H16BrFN4O2 — CID 91908636

IUPACN-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide
SMILESCc1cc2nc3n(c(=O)c2n1CC(=O)Nc1ccc(Br)cc1F)CCC3
InChIInChI=1S/C18H16BrFN4O2/c1-10-7-14-17(18(26)23-6-2-3-15(23)21-14)24(10)9-16(25)22-13-5-4-11(19)8-12(13)20/h4-5,7-8H,2-3,6,9H2,1H3,(H,22,25)
InChIKeySLOMHEMWJBUTIN-UHFFFAOYSA-N
MW419.25 g/mol
LogP2.99
Rot. Bonds3

About N-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide

N-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide (PubChem CID 91908636) has the molecular formula C18H16BrFN4O2 and a molecular weight of 419.25 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide
PubChem CID91908636
Molecular FormulaC18H16BrFN4O2
Molecular Weight419.25 g/mol
Exact Mass418.04
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide
SMILESCc1cc2nc3n(c(=O)c2n1CC(=O)Nc1ccc(Br)cc1F)CCC3
InChIInChI=1S/C18H16BrFN4O2/c1-10-7-14-17(18(26)23-6-2-3-15(23)21-14)24(10)9-16(25)22-13-5-4-11(19)8-12(13)20/h4-5,7-8H,2-3,6,9H2,1H3,(H,22,25)
InChIKeySLOMHEMWJBUTIN-UHFFFAOYSA-N
XLogP2.99
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.25
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide (CID 91908636) is N-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide is Cc1cc2nc3n(c(=O)c2n1CC(=O)Nc1ccc(Br)cc1F)CCC3.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide?
The InChIKey is SLOMHEMWJBUTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN4O2/c1-10-7-14-17(18(26)23-6-2-3-15(23)21-14)24(10)9-16(25)22-13-5-4-11(19)8-12(13)20/h4-5,7-8H,2-3,6,9H2,1H3,(H,22,25).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide?
N-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide has a molecular weight of 419.25 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide is sourced from PubChem (CID 91908636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).