2,5-difluoro-N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide

C21H23F2N5O2 — CID 45166336

IUPAC2,5-difluoro-N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
SMILESCc1ccc(CN2CCc3nnc(C(C)NC(=O)c4cc(F)ccc4F)n3CC2)o1
InChIInChI=1S/C21H23F2N5O2/c1-13-3-5-16(30-13)12-27-8-7-19-25-26-20(28(19)10-9-27)14(2)24-21(29)17-11-15(22)4-6-18(17)23/h3-6,11,14H,7-10,12H2,1-2H3,(H,24,29)
InChIKeyKKOAKGHHBXFOMR-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.01
Rot. Bonds5

About 2,5-difluoro-N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide

2,5-difluoro-N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide (PubChem CID 45166336) has the molecular formula C21H23F2N5O2 and a molecular weight of 415.44 g/mol. Its IUPAC name is 2,5-difluoro-N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2,5-difluoro-N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
PubChem CID45166336
Molecular FormulaC21H23F2N5O2
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC Name2,5-difluoro-N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
SMILESCc1ccc(CN2CCc3nnc(C(C)NC(=O)c4cc(F)ccc4F)n3CC2)o1
InChIInChI=1S/C21H23F2N5O2/c1-13-3-5-16(30-13)12-27-8-7-19-25-26-20(28(19)10-9-27)14(2)24-21(29)17-11-15(22)4-6-18(17)23/h3-6,11,14H,7-10,12H2,1-2H3,(H,24,29)
InChIKeyKKOAKGHHBXFOMR-UHFFFAOYSA-N
XLogP3.01
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,5-difluoro-N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide?
The IUPAC name of 2,5-difluoro-N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide (CID 45166336) is 2,5-difluoro-N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide.
What is the SMILES notation for 2,5-difluoro-N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide?
The canonical SMILES for 2,5-difluoro-N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide is Cc1ccc(CN2CCc3nnc(C(C)NC(=O)c4cc(F)ccc4F)n3CC2)o1.
What is the InChIKey of 2,5-difluoro-N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide?
The InChIKey is KKOAKGHHBXFOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O2/c1-13-3-5-16(30-13)12-27-8-7-19-25-26-20(28(19)10-9-27)14(2)24-21(29)17-11-15(22)4-6-18(17)23/h3-6,11,14H,7-10,12H2,1-2H3,(H,24,29).
What are the key properties of 2,5-difluoro-N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide?
2,5-difluoro-N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide has a molecular weight of 415.44 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide is sourced from PubChem (CID 45166336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).