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

C24H20FN5O — CID 53301676

IUPAC3-(1-benzyltetrazol-5-yl)-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(c2nnnn2Cc2ccccc2)N1CCc1ccccc1F
InChIInChI=1S/C24H20FN5O/c25-21-13-7-4-10-18(21)14-15-29-22(19-11-5-6-12-20(19)24(29)31)23-26-27-28-30(23)16-17-8-2-1-3-9-17/h1-13,22H,14-16H2
InChIKeyXZVOUQJNMLKVME-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.65
Rot. Bonds6

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

3-(1-benzyltetrazol-5-yl)-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one (PubChem CID 53301676) has the molecular formula C24H20FN5O and a molecular weight of 413.46 g/mol. Its IUPAC name is 3-(1-benzyltetrazol-5-yl)-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(1-benzyltetrazol-5-yl)-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one
PubChem CID53301676
Molecular FormulaC24H20FN5O
Molecular Weight413.46 g/mol
Exact Mass413.17
IUPAC Name3-(1-benzyltetrazol-5-yl)-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(c2nnnn2Cc2ccccc2)N1CCc1ccccc1F
InChIInChI=1S/C24H20FN5O/c25-21-13-7-4-10-18(21)14-15-29-22(19-11-5-6-12-20(19)24(29)31)23-26-27-28-30(23)16-17-8-2-1-3-9-17/h1-13,22H,14-16H2
InChIKeyXZVOUQJNMLKVME-UHFFFAOYSA-N
XLogP3.65
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyltetrazol-5-yl)-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one?
The IUPAC name of 3-(1-benzyltetrazol-5-yl)-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one (CID 53301676) is 3-(1-benzyltetrazol-5-yl)-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-(1-benzyltetrazol-5-yl)-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one?
The canonical SMILES for 3-(1-benzyltetrazol-5-yl)-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one is O=C1c2ccccc2C(c2nnnn2Cc2ccccc2)N1CCc1ccccc1F.
What is the InChIKey of 3-(1-benzyltetrazol-5-yl)-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one?
The InChIKey is XZVOUQJNMLKVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O/c25-21-13-7-4-10-18(21)14-15-29-22(19-11-5-6-12-20(19)24(29)31)23-26-27-28-30(23)16-17-8-2-1-3-9-17/h1-13,22H,14-16H2.
What are the key properties of 3-(1-benzyltetrazol-5-yl)-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one?
3-(1-benzyltetrazol-5-yl)-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one has a molecular weight of 413.46 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyltetrazol-5-yl)-2-[2-(2-fluorophenyl)ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 53301676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).