1-[4-[4-amino-7-(1,4-oxazepan-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-(3-ethylphenyl)urea

C27H30FN7O2 — CID 66589378

IUPAC1-[4-[4-amino-7-(1,4-oxazepan-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-(3-ethylphenyl)urea
SMILESCCc1cccc(N(C(N)=O)c2ccc(-c3cc(CN4CCCOCC4)n4ncnc(N)c34)cc2F)c1
InChIInChI=1S/C27H30FN7O2/c1-2-18-5-3-6-20(13-18)34(27(30)36)24-8-7-19(14-23(24)28)22-15-21(16-33-9-4-11-37-12-10-33)35-25(22)26(29)31-17-32-35/h3,5-8,13-15,17H,2,4,9-12,16H2,1H3,(H2,30,36)(H2,29,31,32)
InChIKeyLQZRQONCSICCBO-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.12
Rot. Bonds6

About 1-[4-[4-amino-7-(1,4-oxazepan-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-(3-ethylphenyl)urea

1-[4-[4-amino-7-(1,4-oxazepan-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-(3-ethylphenyl)urea (PubChem CID 66589378) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(1,4-oxazepan-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-(3-ethylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-(1,4-oxazepan-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-(3-ethylphenyl)urea
PubChem CID66589378
Molecular FormulaC27H30FN7O2
Molecular Weight503.58 g/mol
Exact Mass503.24
IUPAC Name1-[4-[4-amino-7-(1,4-oxazepan-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-(3-ethylphenyl)urea
SMILESCCc1cccc(N(C(N)=O)c2ccc(-c3cc(CN4CCCOCC4)n4ncnc(N)c34)cc2F)c1
InChIInChI=1S/C27H30FN7O2/c1-2-18-5-3-6-20(13-18)34(27(30)36)24-8-7-19(14-23(24)28)22-15-21(16-33-9-4-11-37-12-10-33)35-25(22)26(29)31-17-32-35/h3,5-8,13-15,17H,2,4,9-12,16H2,1H3,(H2,30,36)(H2,29,31,32)
InChIKeyLQZRQONCSICCBO-UHFFFAOYSA-N
XLogP4.12
TPSA115.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-amino-7-(1,4-oxazepan-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-(3-ethylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(1,4-oxazepan-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-(3-ethylphenyl)urea?
The IUPAC name of 1-[4-[4-amino-7-(1,4-oxazepan-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-(3-ethylphenyl)urea (CID 66589378) is 1-[4-[4-amino-7-(1,4-oxazepan-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-(3-ethylphenyl)urea.
What is the SMILES notation for 1-[4-[4-amino-7-(1,4-oxazepan-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-(3-ethylphenyl)urea?
The canonical SMILES for 1-[4-[4-amino-7-(1,4-oxazepan-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-(3-ethylphenyl)urea is CCc1cccc(N(C(N)=O)c2ccc(-c3cc(CN4CCCOCC4)n4ncnc(N)c34)cc2F)c1.
What is the InChIKey of 1-[4-[4-amino-7-(1,4-oxazepan-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-(3-ethylphenyl)urea?
The InChIKey is LQZRQONCSICCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-2-18-5-3-6-20(13-18)34(27(30)36)24-8-7-19(14-23(24)28)22-15-21(16-33-9-4-11-37-12-10-33)35-25(22)26(29)31-17-32-35/h3,5-8,13-15,17H,2,4,9-12,16H2,1H3,(H2,30,36)(H2,29,31,32).
What are the key properties of 1-[4-[4-amino-7-(1,4-oxazepan-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-(3-ethylphenyl)urea?
1-[4-[4-amino-7-(1,4-oxazepan-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-(3-ethylphenyl)urea has a molecular weight of 503.58 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-(1,4-oxazepan-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-(3-ethylphenyl)urea is sourced from PubChem (CID 66589378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).