Quinolin-3-ylmethyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate

C₂₁H₁₆FN₅O₂ — CID 155944202

About Quinolin-3-ylmethyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate

Quinolin-3-ylmethyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate (PubChem CID 155944202) has the molecular formula C₂₁H₁₆FN₅O₂ and a molecular weight of 389.39 g/mol. Its IUPAC name is quinolin-3-ylmethyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate.

Molecular Properties

• Compound Name: Quinolin-3-ylmethyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
• PubChem CID: 155944202
• Molecular Formula: C₂₁H₁₆FN₅O₂
• Molecular Weight: 389.39 g/mol
• Exact Mass: 389.13
• IUPAC Name: quinolin-3-ylmethyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
• SMILES: Cc1nnnn1/C(=C\c1cccc(F)c1)C(=O)OCc1cnc2ccccc2c1
• InChI: InChI=1S/C21H16FN5O2/c1-14-24-25-26-27(14)20(11-15-5-4-7-18(22)10-15)21(28)29-13-16-9-17-6-2-3-8-19(17)23-12-16/h2-12H,13H2,1H3/b20-11-
• InChIKey: BOBGHBXEPIKGIF-JAIQZWGSSA-N
• XLogP: 3.41
• TPSA: 82.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.39
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Quinolin-3-ylmethyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate?

The IUPAC name of Quinolin-3-ylmethyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate (CID 155944202) is quinolin-3-ylmethyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate.

What is the SMILES notation for Quinolin-3-ylmethyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate?

The canonical SMILES for Quinolin-3-ylmethyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate is Cc1nnnn1/C(=C\c1cccc(F)c1)C(=O)OCc1cnc2ccccc2c1.

What is the InChIKey of Quinolin-3-ylmethyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate?

The InChIKey is BOBGHBXEPIKGIF-JAIQZWGSSA-N. The full InChI is InChI=1S/C21H16FN5O2/c1-14-24-25-26-27(14)20(11-15-5-4-7-18(22)10-15)21(28)29-13-16-9-17-6-2-3-8-19(17)23-12-16/h2-12H,13H2,1H3/b20-11-.

What are the key properties of Quinolin-3-ylmethyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate?

Quinolin-3-ylmethyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate has a molecular weight of 389.39 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Quinolin-3-ylmethyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate is sourced from PubChem (CID 155944202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155944202 — identifiers, structure, computed properties (public domain)

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