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

C21H16FN5O2 — CID 155944202

IUPACquinolin-3-ylmethyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
SMILESCc1nnnn1/C(=C\c1cccc(F)c1)C(=O)OCc1cnc2ccccc2c1
InChIInChI=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-
InChIKeyBOBGHBXEPIKGIF-JAIQZWGSSA-N
MW389.39 g/mol
LogP3.41
Rot. Bonds5

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 Namequinolin-3-ylmethyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
PubChem CID155944202
Molecular FormulaC21H16FN5O2
Molecular Weight389.39 g/mol
Exact Mass389.13
IUPAC Namequinolin-3-ylmethyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
SMILESCc1nnnn1/C(=C\c1cccc(F)c1)C(=O)OCc1cnc2ccccc2c1
InChIInChI=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-
InChIKeyBOBGHBXEPIKGIF-JAIQZWGSSA-N
XLogP3.41
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).