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

C23H18FN5O — CID 53301637

IUPAC3-(1-benzyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(c2nnnn2Cc2ccccc2)N1Cc1cccc(F)c1
InChIInChI=1S/C23H18FN5O/c24-18-10-6-9-17(13-18)14-28-21(19-11-4-5-12-20(19)23(28)30)22-25-26-27-29(22)15-16-7-2-1-3-8-16/h1-13,21H,14-15H2
InChIKeyNCWVPDADCGCCTA-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.61
Rot. Bonds5

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

3-(1-benzyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-3H-isoindol-1-one (PubChem CID 53301637) has the molecular formula C23H18FN5O and a molecular weight of 399.43 g/mol. Its IUPAC name is 3-(1-benzyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(1-benzyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-3H-isoindol-1-one
PubChem CID53301637
Molecular FormulaC23H18FN5O
Molecular Weight399.43 g/mol
Exact Mass399.15
IUPAC Name3-(1-benzyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(c2nnnn2Cc2ccccc2)N1Cc1cccc(F)c1
InChIInChI=1S/C23H18FN5O/c24-18-10-6-9-17(13-18)14-28-21(19-11-4-5-12-20(19)23(28)30)22-25-26-27-29(22)15-16-7-2-1-3-8-16/h1-13,21H,14-15H2
InChIKeyNCWVPDADCGCCTA-UHFFFAOYSA-N
XLogP3.61
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(1-benzyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 3-(1-benzyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-3H-isoindol-1-one (CID 53301637) is 3-(1-benzyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-(1-benzyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 3-(1-benzyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-3H-isoindol-1-one is O=C1c2ccccc2C(c2nnnn2Cc2ccccc2)N1Cc1cccc(F)c1.
What is the InChIKey of 3-(1-benzyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-3H-isoindol-1-one?
The InChIKey is NCWVPDADCGCCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O/c24-18-10-6-9-17(13-18)14-28-21(19-11-4-5-12-20(19)23(28)30)22-25-26-27-29(22)15-16-7-2-1-3-8-16/h1-13,21H,14-15H2.
What are the key properties of 3-(1-benzyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-3H-isoindol-1-one?
3-(1-benzyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-3H-isoindol-1-one has a molecular weight of 399.43 g/mol, XLogP of 3.61, 5 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-[(3-fluorophenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 53301637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).