(1-fluorocyclobutyl)-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone

C16H20FN5O — CID 131685305

IUPAC(1-fluorocyclobutyl)-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
SMILESO=C(N1CCCn2c(nnc2Cn2cccc2)C1)C1(F)CCC1
InChIInChI=1S/C16H20FN5O/c17-16(5-3-6-16)15(23)21-9-4-10-22-13(18-19-14(22)12-21)11-20-7-1-2-8-20/h1-2,7-8H,3-6,9-12H2
InChIKeyVOGTURQNPWVRAA-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.75
Rot. Bonds3

About (1-fluorocyclobutyl)-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone

(1-fluorocyclobutyl)-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone (PubChem CID 131685305) has the molecular formula C16H20FN5O and a molecular weight of 317.37 g/mol. Its IUPAC name is (1-fluorocyclobutyl)-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone.

Molecular Properties

Compound Name(1-fluorocyclobutyl)-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
PubChem CID131685305
Molecular FormulaC16H20FN5O
Molecular Weight317.37 g/mol
Exact Mass317.17
IUPAC Name(1-fluorocyclobutyl)-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
SMILESO=C(N1CCCn2c(nnc2Cn2cccc2)C1)C1(F)CCC1
InChIInChI=1S/C16H20FN5O/c17-16(5-3-6-16)15(23)21-9-4-10-22-13(18-19-14(22)12-21)11-20-7-1-2-8-20/h1-2,7-8H,3-6,9-12H2
InChIKeyVOGTURQNPWVRAA-UHFFFAOYSA-N
XLogP1.75
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1-fluorocyclobutyl)-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone with MolForge

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Related Compounds

2-Cyclopropyl-1-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone
CID 97519732
6-(1H-pyrrol-1-yl)-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)hexan-1-one
CID 127254460
(1-Fluorocyclobutyl)-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
CID 131685311
2-(1-Methylpyrrol-3-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone
CID 126466423
3-Methoxy-1-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]propan-1-one
CID 97519733
3-[1-(1H-pyrrol-1-ylacetyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 124215317
[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
CID 131685313

Frequently Asked Questions

What is the IUPAC name of (1-fluorocyclobutyl)-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone?
The IUPAC name of (1-fluorocyclobutyl)-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone (CID 131685305) is (1-fluorocyclobutyl)-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone.
What is the SMILES notation for (1-fluorocyclobutyl)-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone?
The canonical SMILES for (1-fluorocyclobutyl)-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone is O=C(N1CCCn2c(nnc2Cn2cccc2)C1)C1(F)CCC1.
What is the InChIKey of (1-fluorocyclobutyl)-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone?
The InChIKey is VOGTURQNPWVRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O/c17-16(5-3-6-16)15(23)21-9-4-10-22-13(18-19-14(22)12-21)11-20-7-1-2-8-20/h1-2,7-8H,3-6,9-12H2.
What are the key properties of (1-fluorocyclobutyl)-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone?
(1-fluorocyclobutyl)-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone has a molecular weight of 317.37 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluorocyclobutyl)-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone is sourced from PubChem (CID 131685305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).