1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one

C19H20FN5O3 — CID 90262029

IUPAC1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCON=C(C)c1ccc(OCc2c(C)cccc2-n2nnn(C)c2=O)c(F)c1
InChIInChI=1S/C19H20FN5O3/c1-12-6-5-7-17(25-19(26)24(3)22-23-25)15(12)11-28-18-9-8-14(10-16(18)20)13(2)21-27-4/h5-10H,11H2,1-4H3
InChIKeyBFZJASBMVDWDAO-UHFFFAOYSA-N
MW385.40 g/mol
LogP2.36
Rot. Bonds6

About 1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 90262029) has the molecular formula C19H20FN5O3 and a molecular weight of 385.40 g/mol. Its IUPAC name is 1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID90262029
Molecular FormulaC19H20FN5O3
Molecular Weight385.40 g/mol
Exact Mass385.16
IUPAC Name1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCON=C(C)c1ccc(OCc2c(C)cccc2-n2nnn(C)c2=O)c(F)c1
InChIInChI=1S/C19H20FN5O3/c1-12-6-5-7-17(25-19(26)24(3)22-23-25)15(12)11-28-18-9-8-14(10-16(18)20)13(2)21-27-4/h5-10H,11H2,1-4H3
InChIKeyBFZJASBMVDWDAO-UHFFFAOYSA-N
XLogP2.36
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 90262029) is 1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is CON=C(C)c1ccc(OCc2c(C)cccc2-n2nnn(C)c2=O)c(F)c1.
What is the InChIKey of 1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is BFZJASBMVDWDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3/c1-12-6-5-7-17(25-19(26)24(3)22-23-25)15(12)11-28-18-9-8-14(10-16(18)20)13(2)21-27-4/h5-10H,11H2,1-4H3.
What are the key properties of 1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 385.40 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 90262029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).