3-fluoro-N-[[7-[[3-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide

C25H24FN5O2 — CID 126462587

IUPAC3-fluoro-N-[[7-[[3-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
SMILESO=C(NCc1nnc2n1CCN(Cc1cccc(-c3ccco3)c1)CC2)c1cccc(F)c1
InChIInChI=1S/C25H24FN5O2/c26-21-7-2-6-20(15-21)25(32)27-16-24-29-28-23-9-10-30(11-12-31(23)24)17-18-4-1-5-19(14-18)22-8-3-13-33-22/h1-8,13-15H,9-12,16-17H2,(H,27,32)
InChIKeyVHDJNGANEUQBTN-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.67
Rot. Bonds6

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

3-fluoro-N-[[7-[[3-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide (PubChem CID 126462587) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 3-fluoro-N-[[7-[[3-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[[7-[[3-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
PubChem CID126462587
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name3-fluoro-N-[[7-[[3-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
SMILESO=C(NCc1nnc2n1CCN(Cc1cccc(-c3ccco3)c1)CC2)c1cccc(F)c1
InChIInChI=1S/C25H24FN5O2/c26-21-7-2-6-20(15-21)25(32)27-16-24-29-28-23-9-10-30(11-12-31(23)24)17-18-4-1-5-19(14-18)22-8-3-13-33-22/h1-8,13-15H,9-12,16-17H2,(H,27,32)
InChIKeyVHDJNGANEUQBTN-UHFFFAOYSA-N
XLogP3.67
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-fluoro-N-[[7-[(4-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
CID 29087242
N-[1-[7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 45198895
N-[[7-[(4-acetamidophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide
CID 26399158
N-[(3-fluorophenyl)methyl]-3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]benzamide
CID 46055934
N-[[7-[(3-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2,5-dimethylfuran-3-carboxamide
CID 42362208
N-[[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide
CID 42328813
N-[2-[7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide
CID 29213851
3-fluoro-N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]benzamide
CID 78837123
N-[2-[7-[[4-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide
CID 28955479
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(2-fluorophenyl)benzamide
CID 131926590
2,6-difluoro-N-[[7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
CID 31015933
2-methyl-N-[[7-[(3-phenoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]butanamide
CID 45251195

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[7-[[3-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide?
The IUPAC name of 3-fluoro-N-[[7-[[3-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide (CID 126462587) is 3-fluoro-N-[[7-[[3-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[[7-[[3-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide?
The canonical SMILES for 3-fluoro-N-[[7-[[3-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide is O=C(NCc1nnc2n1CCN(Cc1cccc(-c3ccco3)c1)CC2)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[[7-[[3-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide?
The InChIKey is VHDJNGANEUQBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c26-21-7-2-6-20(15-21)25(32)27-16-24-29-28-23-9-10-30(11-12-31(23)24)17-18-4-1-5-19(14-18)22-8-3-13-33-22/h1-8,13-15H,9-12,16-17H2,(H,27,32).
What are the key properties of 3-fluoro-N-[[7-[[3-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide?
3-fluoro-N-[[7-[[3-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide has a molecular weight of 445.50 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[7-[[3-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide is sourced from PubChem (CID 126462587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).