5-(2-fluorophenyl)-8-methyl-1,3-dihydropyrrolo[1,2-b][1,2,5]triazepin-2-one

C14H12FN3O — CID 13457728

IUPAC5-(2-fluorophenyl)-8-methyl-1,3-dihydropyrrolo[1,2-b][1,2,5]triazepin-2-one
SMILESCc1ccc2n1NC(=O)CN=C2c1ccccc1F
InChIInChI=1S/C14H12FN3O/c1-9-6-7-12-14(10-4-2-3-5-11(10)15)16-8-13(19)17-18(9)12/h2-7H,8H2,1H3,(H,17,19)
InChIKeyCMYMZCLZRBITKD-UHFFFAOYSA-N
MW257.27 g/mol
LogP1.86
Rot. Bonds1

About 5-(2-fluorophenyl)-8-methyl-1,3-dihydropyrrolo[1,2-b][1,2,5]triazepin-2-one

5-(2-fluorophenyl)-8-methyl-1,3-dihydropyrrolo[1,2-b][1,2,5]triazepin-2-one (PubChem CID 13457728) has the molecular formula C14H12FN3O and a molecular weight of 257.27 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-8-methyl-1,3-dihydropyrrolo[1,2-b][1,2,5]triazepin-2-one.

Molecular Properties

Compound Name5-(2-fluorophenyl)-8-methyl-1,3-dihydropyrrolo[1,2-b][1,2,5]triazepin-2-one
PubChem CID13457728
Molecular FormulaC14H12FN3O
Molecular Weight257.27 g/mol
Exact Mass257.10
IUPAC Name5-(2-fluorophenyl)-8-methyl-1,3-dihydropyrrolo[1,2-b][1,2,5]triazepin-2-one
SMILESCc1ccc2n1NC(=O)CN=C2c1ccccc1F
InChIInChI=1S/C14H12FN3O/c1-9-6-7-12-14(10-4-2-3-5-11(10)15)16-8-13(19)17-18(9)12/h2-7H,8H2,1H3,(H,17,19)
InChIKeyCMYMZCLZRBITKD-UHFFFAOYSA-N
XLogP1.86
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-8-methyl-1,3-dihydropyrrolo[1,2-b][1,2,5]triazepin-2-one?
The IUPAC name of 5-(2-fluorophenyl)-8-methyl-1,3-dihydropyrrolo[1,2-b][1,2,5]triazepin-2-one (CID 13457728) is 5-(2-fluorophenyl)-8-methyl-1,3-dihydropyrrolo[1,2-b][1,2,5]triazepin-2-one.
What is the SMILES notation for 5-(2-fluorophenyl)-8-methyl-1,3-dihydropyrrolo[1,2-b][1,2,5]triazepin-2-one?
The canonical SMILES for 5-(2-fluorophenyl)-8-methyl-1,3-dihydropyrrolo[1,2-b][1,2,5]triazepin-2-one is Cc1ccc2n1NC(=O)CN=C2c1ccccc1F.
What is the InChIKey of 5-(2-fluorophenyl)-8-methyl-1,3-dihydropyrrolo[1,2-b][1,2,5]triazepin-2-one?
The InChIKey is CMYMZCLZRBITKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O/c1-9-6-7-12-14(10-4-2-3-5-11(10)15)16-8-13(19)17-18(9)12/h2-7H,8H2,1H3,(H,17,19).
What are the key properties of 5-(2-fluorophenyl)-8-methyl-1,3-dihydropyrrolo[1,2-b][1,2,5]triazepin-2-one?
5-(2-fluorophenyl)-8-methyl-1,3-dihydropyrrolo[1,2-b][1,2,5]triazepin-2-one has a molecular weight of 257.27 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-8-methyl-1,3-dihydropyrrolo[1,2-b][1,2,5]triazepin-2-one is sourced from PubChem (CID 13457728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).