[2-fluoro-3-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]phenyl]methyl formate

C14H11FN6O4 — CID 169074279

IUPAC[2-fluoro-3-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]phenyl]methyl formate
SMILESCn1nnc2c(C(=O)Nc3cccc(COC=O)c3F)ncn2c1=O
InChIInChI=1S/C14H11FN6O4/c1-20-14(24)21-6-16-11(12(21)18-19-20)13(23)17-9-4-2-3-8(10(9)15)5-25-7-22/h2-4,6-7H,5H2,1H3,(H,17,23)
InChIKeyMMIUYCDMCKUMKX-UHFFFAOYSA-N
MW346.28 g/mol
LogP-0.11
Rot. Bonds5

About [2-fluoro-3-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]phenyl]methyl formate

[2-fluoro-3-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]phenyl]methyl formate (PubChem CID 169074279) has the molecular formula C14H11FN6O4 and a molecular weight of 346.28 g/mol. Its IUPAC name is [2-fluoro-3-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]phenyl]methyl formate.

Molecular Properties

Compound Name[2-fluoro-3-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]phenyl]methyl formate
PubChem CID169074279
Molecular FormulaC14H11FN6O4
Molecular Weight346.28 g/mol
Exact Mass346.08
IUPAC Name[2-fluoro-3-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]phenyl]methyl formate
SMILESCn1nnc2c(C(=O)Nc3cccc(COC=O)c3F)ncn2c1=O
InChIInChI=1S/C14H11FN6O4/c1-20-14(24)21-6-16-11(12(21)18-19-20)13(23)17-9-4-2-3-8(10(9)15)5-25-7-22/h2-4,6-7H,5H2,1H3,(H,17,23)
InChIKeyMMIUYCDMCKUMKX-UHFFFAOYSA-N
XLogP-0.11
TPSA120.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]phenyl]methyl formate?
The IUPAC name of [2-fluoro-3-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]phenyl]methyl formate (CID 169074279) is [2-fluoro-3-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]phenyl]methyl formate.
What is the SMILES notation for [2-fluoro-3-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]phenyl]methyl formate?
The canonical SMILES for [2-fluoro-3-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]phenyl]methyl formate is Cn1nnc2c(C(=O)Nc3cccc(COC=O)c3F)ncn2c1=O.
What is the InChIKey of [2-fluoro-3-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]phenyl]methyl formate?
The InChIKey is MMIUYCDMCKUMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN6O4/c1-20-14(24)21-6-16-11(12(21)18-19-20)13(23)17-9-4-2-3-8(10(9)15)5-25-7-22/h2-4,6-7H,5H2,1H3,(H,17,23).
What are the key properties of [2-fluoro-3-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]phenyl]methyl formate?
[2-fluoro-3-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]phenyl]methyl formate has a molecular weight of 346.28 g/mol, XLogP of -0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]phenyl]methyl formate is sourced from PubChem (CID 169074279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).