4-acetyl-1-[3-[4-amino-5-(1,3-benzoxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one

C27H25N7O3 — CID 130363228

IUPAC4-acetyl-1-[3-[4-amino-5-(1,3-benzoxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cccc(-c3cc(-c4nc5ccccc5o4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIInChI=1S/C27H25N7O3/c1-16(35)33-12-11-32(26(36)27(33,2)3)18-8-6-7-17(13-18)21-14-19(23-24(28)29-15-30-34(21)23)25-31-20-9-4-5-10-22(20)37-25/h4-10,13-15H,11-12H2,1-3H3,(H2,28,29,30)
InChIKeyLARSIEHRUWZUAW-UHFFFAOYSA-N
MW495.54 g/mol
LogP3.76
Rot. Bonds3

About 4-acetyl-1-[3-[4-amino-5-(1,3-benzoxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one

4-acetyl-1-[3-[4-amino-5-(1,3-benzoxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363228) has the molecular formula C27H25N7O3 and a molecular weight of 495.54 g/mol. Its IUPAC name is 4-acetyl-1-[3-[4-amino-5-(1,3-benzoxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-acetyl-1-[3-[4-amino-5-(1,3-benzoxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
PubChem CID130363228
Molecular FormulaC27H25N7O3
Molecular Weight495.54 g/mol
Exact Mass495.20
IUPAC Name4-acetyl-1-[3-[4-amino-5-(1,3-benzoxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cccc(-c3cc(-c4nc5ccccc5o4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIInChI=1S/C27H25N7O3/c1-16(35)33-12-11-32(26(36)27(33,2)3)18-8-6-7-17(13-18)21-14-19(23-24(28)29-15-30-34(21)23)25-31-20-9-4-5-10-22(20)37-25/h4-10,13-15H,11-12H2,1-3H3,(H2,28,29,30)
InChIKeyLARSIEHRUWZUAW-UHFFFAOYSA-N
XLogP3.76
TPSA122.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-acetyl-1-[3-[4-amino-5-(1,3-benzoxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[3-[4-amino-5-(1,3-benzoxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-acetyl-1-[3-[4-amino-5-(1,3-benzoxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one (CID 130363228) is 4-acetyl-1-[3-[4-amino-5-(1,3-benzoxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-acetyl-1-[3-[4-amino-5-(1,3-benzoxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-acetyl-1-[3-[4-amino-5-(1,3-benzoxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one is CC(=O)N1CCN(c2cccc(-c3cc(-c4nc5ccccc5o4)c4c(N)ncnn34)c2)C(=O)C1(C)C.
What is the InChIKey of 4-acetyl-1-[3-[4-amino-5-(1,3-benzoxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is LARSIEHRUWZUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O3/c1-16(35)33-12-11-32(26(36)27(33,2)3)18-8-6-7-17(13-18)21-14-19(23-24(28)29-15-30-34(21)23)25-31-20-9-4-5-10-22(20)37-25/h4-10,13-15H,11-12H2,1-3H3,(H2,28,29,30).
What are the key properties of 4-acetyl-1-[3-[4-amino-5-(1,3-benzoxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?
4-acetyl-1-[3-[4-amino-5-(1,3-benzoxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 495.54 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[3-[4-amino-5-(1,3-benzoxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).