tert-butyl 2-(5-iodo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate

C20H21IN4O3 — CID 118468965

IUPACtert-butyl 2-(5-iodo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1c1nn2ccc(I)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H21IN4O3/c1-20(2,3)28-19(27)23-11-10-15(23)17-22-24-12-9-14(21)16(24)18(26)25(17)13-7-5-4-6-8-13/h4-9,12,15H,10-11H2,1-3H3
InChIKeyKMXXNKFYGPOZPJ-UHFFFAOYSA-N
MW492.32 g/mol
LogP3.77
Rot. Bonds2

About tert-butyl 2-(5-iodo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate

tert-butyl 2-(5-iodo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate (PubChem CID 118468965) has the molecular formula C20H21IN4O3 and a molecular weight of 492.32 g/mol. Its IUPAC name is tert-butyl 2-(5-iodo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-iodo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate
PubChem CID118468965
Molecular FormulaC20H21IN4O3
Molecular Weight492.32 g/mol
Exact Mass492.07
IUPAC Nametert-butyl 2-(5-iodo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1c1nn2ccc(I)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H21IN4O3/c1-20(2,3)28-19(27)23-11-10-15(23)17-22-24-12-9-14(21)16(24)18(26)25(17)13-7-5-4-6-8-13/h4-9,12,15H,10-11H2,1-3H3
InChIKeyKMXXNKFYGPOZPJ-UHFFFAOYSA-N
XLogP3.77
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.32
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate
CID 90031892
tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)azetidine-1-carboxylate
CID 134305806
tert-butyl (2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate
CID 59650638
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate
CID 162700486
2-[(2S)-1-(2-amino-5-cyano-6-methylpyrimidin-4-yl)azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
CID 90032495
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 178086462
2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide;sulfane
CID 162000909
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 45073944
tert-butyl (2S)-2-[5-(benzenesulfonyl)-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate
CID 118678014
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-iodo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(5-iodo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate (CID 118468965) is tert-butyl 2-(5-iodo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-iodo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5-iodo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC1c1nn2ccc(I)c2c(=O)n1-c1ccccc1.
What is the InChIKey of tert-butyl 2-(5-iodo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate?
The InChIKey is KMXXNKFYGPOZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IN4O3/c1-20(2,3)28-19(27)23-11-10-15(23)17-22-24-12-9-14(21)16(24)18(26)25(17)13-7-5-4-6-8-13/h4-9,12,15H,10-11H2,1-3H3.
What are the key properties of tert-butyl 2-(5-iodo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate?
tert-butyl 2-(5-iodo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate has a molecular weight of 492.32 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-iodo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate is sourced from PubChem (CID 118468965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).