(1-fluorocyclobutyl)-[3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone

C17H20FN5O2 — CID 131685212

IUPAC(1-fluorocyclobutyl)-[3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESO=C(N1CCCn2nnc(COc3ccccn3)c2C1)C1(F)CCC1
InChIInChI=1S/C17H20FN5O2/c18-17(6-3-7-17)16(24)22-9-4-10-23-14(11-22)13(20-21-23)12-25-15-5-1-2-8-19-15/h1-2,5,8H,3-4,6-7,9-12H2
InChIKeyXIQWPJKUHHQCBW-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.88
Rot. Bonds4

About (1-fluorocyclobutyl)-[3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone

(1-fluorocyclobutyl)-[3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone (PubChem CID 131685212) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is (1-fluorocyclobutyl)-[3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone.

Molecular Properties

Compound Name(1-fluorocyclobutyl)-[3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
PubChem CID131685212
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Name(1-fluorocyclobutyl)-[3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESO=C(N1CCCn2nnc(COc3ccccn3)c2C1)C1(F)CCC1
InChIInChI=1S/C17H20FN5O2/c18-17(6-3-7-17)16(24)22-9-4-10-23-14(11-22)13(20-21-23)12-25-15-5-1-2-8-19-15/h1-2,5,8H,3-4,6-7,9-12H2
InChIKeyXIQWPJKUHHQCBW-UHFFFAOYSA-N
XLogP1.88
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-fluorocyclobutyl)-[3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The IUPAC name of (1-fluorocyclobutyl)-[3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone (CID 131685212) is (1-fluorocyclobutyl)-[3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone.
What is the SMILES notation for (1-fluorocyclobutyl)-[3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The canonical SMILES for (1-fluorocyclobutyl)-[3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone is O=C(N1CCCn2nnc(COc3ccccn3)c2C1)C1(F)CCC1.
What is the InChIKey of (1-fluorocyclobutyl)-[3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The InChIKey is XIQWPJKUHHQCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O2/c18-17(6-3-7-17)16(24)22-9-4-10-23-14(11-22)13(20-21-23)12-25-15-5-1-2-8-19-15/h1-2,5,8H,3-4,6-7,9-12H2.
What are the key properties of (1-fluorocyclobutyl)-[3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone?
(1-fluorocyclobutyl)-[3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone has a molecular weight of 345.38 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluorocyclobutyl)-[3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone is sourced from PubChem (CID 131685212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).