3-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one

C19H20FN5O — CID 31584091

IUPAC3-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CN1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C19H20FN5O/c20-17-7-3-1-5-15(17)13-23-9-11-24(12-10-23)14-25-19(26)16-6-2-4-8-18(16)21-22-25/h1-8H,9-14H2
InChIKeyRJWIVTZZIADVAP-UHFFFAOYSA-N
MW353.40 g/mol
LogP1.71
Rot. Bonds4

About 3-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one

3-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 31584091) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is 3-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one
PubChem CID31584091
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name3-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CN1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C19H20FN5O/c20-17-7-3-1-5-15(17)13-23-9-11-24(12-10-23)14-25-19(26)16-6-2-4-8-18(16)21-22-25/h1-8H,9-14H2
InChIKeyRJWIVTZZIADVAP-UHFFFAOYSA-N
XLogP1.71
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(piperidin-1-ylmethyl)-1,2,3-benzotriazin-4-one
CID 694457
N-[(2-fluorophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39430248
3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9205096
3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,3-benzotriazin-4-one
CID 807255
3-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 30901046
3-[[(2R)-2-methylmorpholin-4-yl]methyl]-1,2,3-benzotriazin-4-one
CID 35899137
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 31583091
4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]quinazoline
CID 9463976
3-[[2-(aminomethyl)morpholin-4-yl]methyl]-1,2,3-benzotriazin-4-one
CID 114398730
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 55753896
3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one
CID 2988728

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one (CID 31584091) is 3-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1CN1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of 3-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is RJWIVTZZIADVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O/c20-17-7-3-1-5-15(17)13-23-9-11-24(12-10-23)14-25-19(26)16-6-2-4-8-18(16)21-22-25/h1-8H,9-14H2.
What are the key properties of 3-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one?
3-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 353.40 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 31584091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).