2-[(7-fluoro-2H-benzotriazol-5-yl)methyl]-3-methyl-3H-isoindol-1-one

C16H13FN4O — CID 176906694

IUPAC2-[(7-fluoro-2H-benzotriazol-5-yl)methyl]-3-methyl-3H-isoindol-1-one
SMILESCC1c2ccccc2C(=O)N1Cc1cc(F)c2n[nH]nc2c1
InChIInChI=1S/C16H13FN4O/c1-9-11-4-2-3-5-12(11)16(22)21(9)8-10-6-13(17)15-14(7-10)18-20-19-15/h2-7,9H,8H2,1H3,(H,18,19,20)
InChIKeyDIDAJMMJRGKVDH-UHFFFAOYSA-N
MW296.31 g/mol
LogP2.81
Rot. Bonds2

About 2-[(7-fluoro-2H-benzotriazol-5-yl)methyl]-3-methyl-3H-isoindol-1-one

2-[(7-fluoro-2H-benzotriazol-5-yl)methyl]-3-methyl-3H-isoindol-1-one (PubChem CID 176906694) has the molecular formula C16H13FN4O and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-[(7-fluoro-2H-benzotriazol-5-yl)methyl]-3-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(7-fluoro-2H-benzotriazol-5-yl)methyl]-3-methyl-3H-isoindol-1-one
PubChem CID176906694
Molecular FormulaC16H13FN4O
Molecular Weight296.31 g/mol
Exact Mass296.11
IUPAC Name2-[(7-fluoro-2H-benzotriazol-5-yl)methyl]-3-methyl-3H-isoindol-1-one
SMILESCC1c2ccccc2C(=O)N1Cc1cc(F)c2n[nH]nc2c1
InChIInChI=1S/C16H13FN4O/c1-9-11-4-2-3-5-12(11)16(22)21(9)8-10-6-13(17)15-14(7-10)18-20-19-15/h2-7,9H,8H2,1H3,(H,18,19,20)
InChIKeyDIDAJMMJRGKVDH-UHFFFAOYSA-N
XLogP2.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-fluoro-2H-benzotriazol-5-yl)methyl]-3-methyl-3H-isoindol-1-one?
The IUPAC name of 2-[(7-fluoro-2H-benzotriazol-5-yl)methyl]-3-methyl-3H-isoindol-1-one (CID 176906694) is 2-[(7-fluoro-2H-benzotriazol-5-yl)methyl]-3-methyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[(7-fluoro-2H-benzotriazol-5-yl)methyl]-3-methyl-3H-isoindol-1-one?
The canonical SMILES for 2-[(7-fluoro-2H-benzotriazol-5-yl)methyl]-3-methyl-3H-isoindol-1-one is CC1c2ccccc2C(=O)N1Cc1cc(F)c2n[nH]nc2c1.
What is the InChIKey of 2-[(7-fluoro-2H-benzotriazol-5-yl)methyl]-3-methyl-3H-isoindol-1-one?
The InChIKey is DIDAJMMJRGKVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O/c1-9-11-4-2-3-5-12(11)16(22)21(9)8-10-6-13(17)15-14(7-10)18-20-19-15/h2-7,9H,8H2,1H3,(H,18,19,20).
What are the key properties of 2-[(7-fluoro-2H-benzotriazol-5-yl)methyl]-3-methyl-3H-isoindol-1-one?
2-[(7-fluoro-2H-benzotriazol-5-yl)methyl]-3-methyl-3H-isoindol-1-one has a molecular weight of 296.31 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-fluoro-2H-benzotriazol-5-yl)methyl]-3-methyl-3H-isoindol-1-one is sourced from PubChem (CID 176906694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).