4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethyl-1,4-benzoxazin-3-one

C23H18F3N5O2 — CID 130363104

IUPAC4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccccc2N(c2cccc(-c3cc(C(F)(F)F)c4c(N)ncnn34)c2)C1=O
InChIInChI=1S/C23H18F3N5O2/c1-22(2)21(32)30(16-8-3-4-9-18(16)33-22)14-7-5-6-13(10-14)17-11-15(23(24,25)26)19-20(27)28-12-29-31(17)19/h3-12H,1-2H3,(H2,27,28,29)
InChIKeyNQACQAWPQCPLNZ-UHFFFAOYSA-N
MW453.42 g/mol
LogP4.83
Rot. Bonds2

About 4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethyl-1,4-benzoxazin-3-one

4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethyl-1,4-benzoxazin-3-one (PubChem CID 130363104) has the molecular formula C23H18F3N5O2 and a molecular weight of 453.42 g/mol. Its IUPAC name is 4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethyl-1,4-benzoxazin-3-one
PubChem CID130363104
Molecular FormulaC23H18F3N5O2
Molecular Weight453.42 g/mol
Exact Mass453.14
IUPAC Name4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccccc2N(c2cccc(-c3cc(C(F)(F)F)c4c(N)ncnn34)c2)C1=O
InChIInChI=1S/C23H18F3N5O2/c1-22(2)21(32)30(16-8-3-4-9-18(16)33-22)14-7-5-6-13(10-14)17-11-15(23(24,25)26)19-20(27)28-12-29-31(17)19/h3-12H,1-2H3,(H2,27,28,29)
InChIKeyNQACQAWPQCPLNZ-UHFFFAOYSA-N
XLogP4.83
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethyl-1,4-benzoxazin-3-one (CID 130363104) is 4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethyl-1,4-benzoxazin-3-one is CC1(C)Oc2ccccc2N(c2cccc(-c3cc(C(F)(F)F)c4c(N)ncnn34)c2)C1=O.
What is the InChIKey of 4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is NQACQAWPQCPLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2/c1-22(2)21(32)30(16-8-3-4-9-18(16)33-22)14-7-5-6-13(10-14)17-11-15(23(24,25)26)19-20(27)28-12-29-31(17)19/h3-12H,1-2H3,(H2,27,28,29).
What are the key properties of 4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 453.42 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 130363104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).