1-(2-fluorophenyl)-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea

C18H18FN5O2 — CID 92702102

IUPAC1-(2-fluorophenyl)-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea
SMILESCC[C@H](Cn1nnc2ccccc2c1=O)NC(=O)Nc1ccccc1F
InChIInChI=1S/C18H18FN5O2/c1-2-12(20-18(26)21-16-10-6-4-8-14(16)19)11-24-17(25)13-7-3-5-9-15(13)22-23-24/h3-10,12H,2,11H2,1H3,(H2,20,21,26)/t12-/m1/s1
InChIKeyFOPXWJNNCPORFE-GFCCVEGCSA-N
MW355.37 g/mol
LogP2.53
Rot. Bonds5

About 1-(2-fluorophenyl)-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea

1-(2-fluorophenyl)-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea (PubChem CID 92702102) has the molecular formula C18H18FN5O2 and a molecular weight of 355.37 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea
PubChem CID92702102
Molecular FormulaC18H18FN5O2
Molecular Weight355.37 g/mol
Exact Mass355.14
IUPAC Name1-(2-fluorophenyl)-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea
SMILESCC[C@H](Cn1nnc2ccccc2c1=O)NC(=O)Nc1ccccc1F
InChIInChI=1S/C18H18FN5O2/c1-2-12(20-18(26)21-16-10-6-4-8-14(16)19)11-24-17(25)13-7-3-5-9-15(13)22-23-24/h3-10,12H,2,11H2,1H3,(H2,20,21,26)/t12-/m1/s1
InChIKeyFOPXWJNNCPORFE-GFCCVEGCSA-N
XLogP2.53
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(2-fluorophenyl)-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea with MolForge

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Related Compounds

1-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]-3-(2-phenylphenyl)urea
CID 92702096
N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]propanamide
CID 92587836
1-benzyl-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea
CID 92702106
2-(4-fluorophenyl)-N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]acetamide
CID 95791852
N-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclobutanecarboxamide
CID 16671373
N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclopentanecarboxamide
CID 95791854
1-(1-aminobutan-2-yl)-3-(2-fluorophenyl)urea
CID 63767489
1-[(2R)-butan-2-yl]-3-(2-fluorophenyl)urea
CID 727758
2-ethoxy-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 63074080
N-(2,4-difluorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4907359
1-(1,3-dihydroxypropan-2-yl)-3-(2-fluorophenyl)urea
CID 5130491
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea (CID 92702102) is 1-(2-fluorophenyl)-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea is CC[C@H](Cn1nnc2ccccc2c1=O)NC(=O)Nc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea?
The InChIKey is FOPXWJNNCPORFE-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18FN5O2/c1-2-12(20-18(26)21-16-10-6-4-8-14(16)19)11-24-17(25)13-7-3-5-9-15(13)22-23-24/h3-10,12H,2,11H2,1H3,(H2,20,21,26)/t12-/m1/s1.
What are the key properties of 1-(2-fluorophenyl)-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea?
1-(2-fluorophenyl)-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea has a molecular weight of 355.37 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea is sourced from PubChem (CID 92702102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).