2-[(4-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one

C19H18FN5O — CID 53301652

IUPAC2-[(4-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one
SMILESCC(C)n1nnnc1C1c2ccccc2C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C19H18FN5O/c1-12(2)25-18(21-22-23-25)17-15-5-3-4-6-16(15)19(26)24(17)11-13-7-9-14(20)10-8-13/h3-10,12,17H,11H2,1-2H3
InChIKeyRUJXEJTUUSFVDR-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.14
Rot. Bonds4

About 2-[(4-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one

2-[(4-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one (PubChem CID 53301652) has the molecular formula C19H18FN5O and a molecular weight of 351.39 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one
PubChem CID53301652
Molecular FormulaC19H18FN5O
Molecular Weight351.39 g/mol
Exact Mass351.15
IUPAC Name2-[(4-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one
SMILESCC(C)n1nnnc1C1c2ccccc2C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C19H18FN5O/c1-12(2)25-18(21-22-23-25)17-15-5-3-4-6-16(15)19(26)24(17)11-13-7-9-14(20)10-8-13/h3-10,12,17H,11H2,1-2H3
InChIKeyRUJXEJTUUSFVDR-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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one (CID 53301652) is 2-[(4-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one is CC(C)n1nnnc1C1c2ccccc2C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one?
The InChIKey is RUJXEJTUUSFVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O/c1-12(2)25-18(21-22-23-25)17-15-5-3-4-6-16(15)19(26)24(17)11-13-7-9-14(20)10-8-13/h3-10,12,17H,11H2,1-2H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one?
2-[(4-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-[(4-fluorophenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 53301652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).