3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-1,2,3-benzotriazin-4-one

C18H17FN4O — CID 9285801

IUPAC3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CN(Cc1ccc(F)cc1)C1CC1
InChIInChI=1S/C18H17FN4O/c19-14-7-5-13(6-8-14)11-22(15-9-10-15)12-23-18(24)16-3-1-2-4-17(16)20-21-23/h1-8,15H,9-12H2
InChIKeyWMWPEGUKRKHJSV-UHFFFAOYSA-N
MW324.36 g/mol
LogP2.55
Rot. Bonds5

About 3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-1,2,3-benzotriazin-4-one

3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 9285801) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is 3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-1,2,3-benzotriazin-4-one
PubChem CID9285801
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CN(Cc1ccc(F)cc1)C1CC1
InChIInChI=1S/C18H17FN4O/c19-14-7-5-13(6-8-14)11-22(15-9-10-15)12-23-18(24)16-3-1-2-4-17(16)20-21-23/h1-8,15H,9-12H2
InChIKeyWMWPEGUKRKHJSV-UHFFFAOYSA-N
XLogP2.55
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-1,2,3-benzotriazin-4-one (CID 9285801) is 3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1CN(Cc1ccc(F)cc1)C1CC1.
What is the InChIKey of 3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is WMWPEGUKRKHJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O/c19-14-7-5-13(6-8-14)11-22(15-9-10-15)12-23-18(24)16-3-1-2-4-17(16)20-21-23/h1-8,15H,9-12H2.
What are the key properties of 3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-1,2,3-benzotriazin-4-one?
3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 324.36 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 9285801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).