2-[[7-(1-fluorocyclobutanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylacetamide

C16H24FN5O3 — CID 131685126

IUPAC2-[[7-(1-fluorocyclobutanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COCc1nnc2n1CCN(C(=O)C1(F)CCC1)CC2
InChIInChI=1S/C16H24FN5O3/c1-20(2)14(23)11-25-10-13-19-18-12-4-7-21(8-9-22(12)13)15(24)16(17)5-3-6-16/h3-11H2,1-2H3
InChIKeyPIUTZDLHGHBRFU-UHFFFAOYSA-N
MW353.40 g/mol
LogP0.16
Rot. Bonds5

About 2-[[7-(1-fluorocyclobutanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylacetamide

2-[[7-(1-fluorocyclobutanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylacetamide (PubChem CID 131685126) has the molecular formula C16H24FN5O3 and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-[[7-(1-fluorocyclobutanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[7-(1-fluorocyclobutanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylacetamide
PubChem CID131685126
Molecular FormulaC16H24FN5O3
Molecular Weight353.40 g/mol
Exact Mass353.19
IUPAC Name2-[[7-(1-fluorocyclobutanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COCc1nnc2n1CCN(C(=O)C1(F)CCC1)CC2
InChIInChI=1S/C16H24FN5O3/c1-20(2)14(23)11-25-10-13-19-18-12-4-7-21(8-9-22(12)13)15(24)16(17)5-3-6-16/h3-11H2,1-2H3
InChIKeyPIUTZDLHGHBRFU-UHFFFAOYSA-N
XLogP0.16
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[7-(1-fluorocyclobutanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(1-fluorocyclobutanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[[7-(1-fluorocyclobutanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylacetamide (CID 131685126) is 2-[[7-(1-fluorocyclobutanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[7-(1-fluorocyclobutanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[7-(1-fluorocyclobutanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylacetamide is CN(C)C(=O)COCc1nnc2n1CCN(C(=O)C1(F)CCC1)CC2.
What is the InChIKey of 2-[[7-(1-fluorocyclobutanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylacetamide?
The InChIKey is PIUTZDLHGHBRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN5O3/c1-20(2)14(23)11-25-10-13-19-18-12-4-7-21(8-9-22(12)13)15(24)16(17)5-3-6-16/h3-11H2,1-2H3.
What are the key properties of 2-[[7-(1-fluorocyclobutanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylacetamide?
2-[[7-(1-fluorocyclobutanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylacetamide has a molecular weight of 353.40 g/mol, XLogP of 0.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(1-fluorocyclobutanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 131685126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).