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

C21H23BrN4O2 — CID 91908779

IUPACN-[(3-bromophenyl)methyl]-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)NCc1cccc(Br)c1)CCCCC3
InChIInChI=1S/C21H23BrN4O2/c1-14-10-17-20(21(28)25-9-4-2-3-8-18(25)24-17)26(14)13-19(27)23-12-15-6-5-7-16(22)11-15/h5-7,10-11H,2-4,8-9,12-13H2,1H3,(H,23,27)
InChIKeyBQSXEUVOBFQDPM-UHFFFAOYSA-N
MW443.35 g/mol
LogP3.31
Rot. Bonds4

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

N-[(3-bromophenyl)methyl]-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 91908779) has the molecular formula C21H23BrN4O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-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-[(3-bromophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide
PubChem CID91908779
Molecular FormulaC21H23BrN4O2
Molecular Weight443.35 g/mol
Exact Mass442.10
IUPAC NameN-[(3-bromophenyl)methyl]-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)NCc1cccc(Br)c1)CCCCC3
InChIInChI=1S/C21H23BrN4O2/c1-14-10-17-20(21(28)25-9-4-2-3-8-18(25)24-17)26(14)13-19(27)23-12-15-6-5-7-16(22)11-15/h5-7,10-11H,2-4,8-9,12-13H2,1H3,(H,23,27)
InChIKeyBQSXEUVOBFQDPM-UHFFFAOYSA-N
XLogP3.31
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-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-[(3-bromophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide (CID 91908779) is N-[(3-bromophenyl)methyl]-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-[(3-bromophenyl)methyl]-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-[(3-bromophenyl)methyl]-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)NCc1cccc(Br)c1)CCCCC3.
What is the InChIKey of N-[(3-bromophenyl)methyl]-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 BQSXEUVOBFQDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O2/c1-14-10-17-20(21(28)25-9-4-2-3-8-18(25)24-17)26(14)13-19(27)23-12-15-6-5-7-16(22)11-15/h5-7,10-11H,2-4,8-9,12-13H2,1H3,(H,23,27).
What are the key properties of N-[(3-bromophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide?
N-[(3-bromophenyl)methyl]-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 443.35 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-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 91908779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).