N-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide

C20H20BrFN4O2 — CID 91908727

IUPACN-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide
SMILESCc1cc2nc3n(c(=O)c2n1CC(=O)Nc1ccc(Br)cc1F)CCCCC3
InChIInChI=1S/C20H20BrFN4O2/c1-12-9-16-19(20(28)25-8-4-2-3-5-17(25)23-16)26(12)11-18(27)24-15-7-6-13(21)10-14(15)22/h6-7,9-10H,2-5,8,11H2,1H3,(H,24,27)
InChIKeyDFBPAGZYPPJPHE-UHFFFAOYSA-N
MW447.31 g/mol
LogP3.77
Rot. Bonds3

About N-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide

N-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide (PubChem CID 91908727) has the molecular formula C20H20BrFN4O2 and a molecular weight of 447.31 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-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[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide
PubChem CID91908727
Molecular FormulaC20H20BrFN4O2
Molecular Weight447.31 g/mol
Exact Mass446.08
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide
SMILESCc1cc2nc3n(c(=O)c2n1CC(=O)Nc1ccc(Br)cc1F)CCCCC3
InChIInChI=1S/C20H20BrFN4O2/c1-12-9-16-19(20(28)25-8-4-2-3-5-17(25)23-16)26(12)11-18(27)24-15-7-6-13(21)10-14(15)22/h6-7,9-10H,2-5,8,11H2,1H3,(H,24,27)
InChIKeyDFBPAGZYPPJPHE-UHFFFAOYSA-N
XLogP3.77
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-(2-methylphenyl)acetamide
CID 91908725
N-(2,5-dimethylphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide
CID 91908677
N-(4-acetamidophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide
CID 91919282
N-(2,5-dimethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide
CID 91908717
N-(3,5-dimethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide
CID 91908740
N-(3,5-dimethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide
CID 91908675
N-(4-bromo-2-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51369986
N-[(2-chlorophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide
CID 91908656
2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-(3-phenylpropyl)acetamide
CID 91908685
N-(2-fluoro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 9455113
N-(4-bromo-2-fluorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)acetamide
CID 134025315
N'-(2,4-difluorophenyl)-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide
CID 23602292

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-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[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide (CID 91908727) is N-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-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[7.5.0.03,7]tetradeca-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[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide is Cc1cc2nc3n(c(=O)c2n1CC(=O)Nc1ccc(Br)cc1F)CCCCC3.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide?
The InChIKey is DFBPAGZYPPJPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN4O2/c1-12-9-16-19(20(28)25-8-4-2-3-5-17(25)23-16)26(12)11-18(27)24-15-7-6-13(21)10-14(15)22/h6-7,9-10H,2-5,8,11H2,1H3,(H,24,27).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide?
N-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide has a molecular weight of 447.31 g/mol, XLogP of 3.77, 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[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide is sourced from PubChem (CID 91908727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).