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

C19H18FN5O — CID 53301647

IUPAC2-[(3-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one
SMILESCC(C)n1nnnc1C1c2ccccc2C(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C19H18FN5O/c1-12(2)25-18(21-22-23-25)17-15-8-3-4-9-16(15)19(26)24(17)11-13-6-5-7-14(20)10-13/h3-10,12,17H,11H2,1-2H3
InChIKeyGSNUILLOMDTHCS-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.14
Rot. Bonds4

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

2-[(3-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one (PubChem CID 53301647) has the molecular formula C19H18FN5O and a molecular weight of 351.39 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one
PubChem CID53301647
Molecular FormulaC19H18FN5O
Molecular Weight351.39 g/mol
Exact Mass351.15
IUPAC Name2-[(3-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one
SMILESCC(C)n1nnnc1C1c2ccccc2C(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C19H18FN5O/c1-12(2)25-18(21-22-23-25)17-15-8-3-4-9-16(15)19(26)24(17)11-13-6-5-7-14(20)10-13/h3-10,12,17H,11H2,1-2H3
InChIKeyGSNUILLOMDTHCS-UHFFFAOYSA-N
XLogP3.14
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1-Cyclopentyl-1H-tetrazol-5-ylmethyl)-piperidin-4-yl]-2-methyl-benzamide
CID 1445102
N-[(1-cyclohexyltetrazol-5-yl)methyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-methylbenzamide
CID 162662378
3-(1-(2,3-dihydro-1H-inden-1-yl)-1H-tetrazol-5-yl)-1-phenylpropan-1-one
CID 46890312
2-Methyl-N-[1-(1-phenethyl-1H-tetrazol-5-ylmethyl)-piperidin-4-yl]-benzamide
CID 646162
N-[1-(1-Benzyl-1H-tetrazol-5-ylmethyl)-piperidin-4-yl]-2-methyl-benzamide
CID 651332
2-Fluoro-N-[1-(1-phenethyl-1H-tetrazol-5-ylmethyl)-piperidin-4-yl]-benzamide
CID 645546
N-{1-[1-(4-Fluoro-benzyl)-1H-tetrazol-5-ylmethyl]-piperidin-4-yl}-2-methyl-benzamide
CID 650695
5-(1-Benzyltetrazol-5-yl)-1-[2-(2-fluorophenyl)ethyl]-5-methylpyrrolidin-2-one
CID 53300792
3-(1-benzyl-1H-tetrazol-5-yl)-2-(3-fluorobenzyl)isoindolin-1-one
CID 53301637
3-(1-benzyl-1H-tetrazol-5-yl)-2-(thiophen-2-ylmethyl)isoindolin-1-one
CID 53301639
3-(1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl)-2-(2-fluorophenethyl)isoindolin-1-one
CID 53301669
2-cyclopropyl-3-(1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl)isoindolin-1-one
CID 53301675

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one (CID 53301647) is 2-[(3-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one is CC(C)n1nnnc1C1c2ccccc2C(=O)N1Cc1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one?
The InChIKey is GSNUILLOMDTHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O/c1-12(2)25-18(21-22-23-25)17-15-8-3-4-9-16(15)19(26)24(17)11-13-6-5-7-14(20)10-13/h3-10,12,17H,11H2,1-2H3.
What are the key properties of 2-[(3-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one?
2-[(3-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one has a molecular weight of 351.39 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 53301647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).