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

C21H22FN5O3 — CID 90262086

IUPAC1-[3-cyclopropyl-2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCON=C(C)c1ccc(OCc2c(C3CC3)cccc2-n2nnn(C)c2=O)c(F)c1
InChIInChI=1S/C21H22FN5O3/c1-13(23-29-3)15-9-10-20(18(22)11-15)30-12-17-16(14-7-8-14)5-4-6-19(17)27-21(28)26(2)24-25-27/h4-6,9-11,14H,7-8,12H2,1-3H3
InChIKeyYPZKMCDDVJUAMY-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.93
Rot. Bonds7

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

1-[3-cyclopropyl-2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 90262086) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is 1-[3-cyclopropyl-2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-cyclopropyl-2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID90262086
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name1-[3-cyclopropyl-2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCON=C(C)c1ccc(OCc2c(C3CC3)cccc2-n2nnn(C)c2=O)c(F)c1
InChIInChI=1S/C21H22FN5O3/c1-13(23-29-3)15-9-10-20(18(22)11-15)30-12-17-16(14-7-8-14)5-4-6-19(17)27-21(28)26(2)24-25-27/h4-6,9-11,14H,7-8,12H2,1-3H3
InChIKeyYPZKMCDDVJUAMY-UHFFFAOYSA-N
XLogP2.93
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.93
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-[3-cyclopropyl-2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-cyclopropyl-2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 90262086) is 1-[3-cyclopropyl-2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-cyclopropyl-2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-cyclopropyl-2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one is CON=C(C)c1ccc(OCc2c(C3CC3)cccc2-n2nnn(C)c2=O)c(F)c1.
What is the InChIKey of 1-[3-cyclopropyl-2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is YPZKMCDDVJUAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-13(23-29-3)15-9-10-20(18(22)11-15)30-12-17-16(14-7-8-14)5-4-6-19(17)27-21(28)26(2)24-25-27/h4-6,9-11,14H,7-8,12H2,1-3H3.
What are the key properties of 1-[3-cyclopropyl-2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-cyclopropyl-2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 411.44 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopropyl-2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 90262086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).