2-[2-(2-fluorophenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one

C20H20FN5O — CID 53301686

IUPAC2-[2-(2-fluorophenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one
SMILESCC(C)n1nnnc1C1c2ccccc2C(=O)N1CCc1ccccc1F
InChIInChI=1S/C20H20FN5O/c1-13(2)26-19(22-23-24-26)18-15-8-4-5-9-16(15)20(27)25(18)12-11-14-7-3-6-10-17(14)21/h3-10,13,18H,11-12H2,1-2H3
InChIKeyTXDRIPWARWLSHF-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.18
Rot. Bonds5

About 2-[2-(2-fluorophenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one

2-[2-(2-fluorophenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one (PubChem CID 53301686) has the molecular formula C20H20FN5O and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one
PubChem CID53301686
Molecular FormulaC20H20FN5O
Molecular Weight365.41 g/mol
Exact Mass365.17
IUPAC Name2-[2-(2-fluorophenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one
SMILESCC(C)n1nnnc1C1c2ccccc2C(=O)N1CCc1ccccc1F
InChIInChI=1S/C20H20FN5O/c1-13(2)26-19(22-23-24-26)18-15-8-4-5-9-16(15)20(27)25(18)12-11-14-7-3-6-10-17(14)21/h3-10,13,18H,11-12H2,1-2H3
InChIKeyTXDRIPWARWLSHF-UHFFFAOYSA-N
XLogP3.18
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[2-(2-fluorophenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one (CID 53301686) is 2-[2-(2-fluorophenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(2-fluorophenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(2-fluorophenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one is CC(C)n1nnnc1C1c2ccccc2C(=O)N1CCc1ccccc1F.
What is the InChIKey of 2-[2-(2-fluorophenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one?
The InChIKey is TXDRIPWARWLSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O/c1-13(2)26-19(22-23-24-26)18-15-8-4-5-9-16(15)20(27)25(18)12-11-14-7-3-6-10-17(14)21/h3-10,13,18H,11-12H2,1-2H3.
What are the key properties of 2-[2-(2-fluorophenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one?
2-[2-(2-fluorophenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one has a molecular weight of 365.41 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 53301686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).