3-fluoro-N-[3-[[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]methyl]phenyl]benzamide

C23H24FN5O3 — CID 55894061

IUPAC3-fluoro-N-[3-[[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]methyl]phenyl]benzamide
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)NCc1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C23H24FN5O3/c24-18-8-5-7-17(13-18)22(31)26-19-9-4-6-16(12-19)14-25-21(30)15-29-23(32)28-11-3-1-2-10-20(28)27-29/h4-9,12-13H,1-3,10-11,14-15H2,(H,25,30)(H,26,31)
InChIKeyZYBMFIUDKXGPBO-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.48
Rot. Bonds6

About 3-fluoro-N-[3-[[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]methyl]phenyl]benzamide

3-fluoro-N-[3-[[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]methyl]phenyl]benzamide (PubChem CID 55894061) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is 3-fluoro-N-[3-[[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-[[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]methyl]phenyl]benzamide
PubChem CID55894061
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC Name3-fluoro-N-[3-[[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]methyl]phenyl]benzamide
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)NCc1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C23H24FN5O3/c24-18-8-5-7-17(13-18)22(31)26-19-9-4-6-16(12-19)14-25-21(30)15-29-23(32)28-11-3-1-2-10-20(28)27-29/h4-9,12-13H,1-3,10-11,14-15H2,(H,25,30)(H,26,31)
InChIKeyZYBMFIUDKXGPBO-UHFFFAOYSA-N
XLogP2.48
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-N-[3-[[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]methyl]phenyl]benzamide with MolForge

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Related Compounds

N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 55855293
N-[[2-(hydroxymethyl)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 110908946
4-methyl-3-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]-N-phenylbenzamide
CID 78887484
3-fluoro-N-[3-(piperidin-1-ylmethyl)phenyl]benzamide
CID 34455176
N-(3-fluorophenyl)-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzamide
CID 55887711
3-fluoro-N-[3-[(3-pyridin-3-ylpropanoylamino)methyl]phenyl]benzamide
CID 47063746
3-fluoro-N-[3-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]phenyl]benzamide
CID 55893293
3-fluoro-N-[3-[[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]methyl]phenyl]benzamide
CID 55947223
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-(methoxymethyl)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 32607028
N-[3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 47063751
N-(3-methylphenyl)-4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazine-1-carboxamide
CID 56510071

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-[[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]methyl]phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[3-[[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]methyl]phenyl]benzamide (CID 55894061) is 3-fluoro-N-[3-[[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]methyl]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[3-[[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]methyl]phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[3-[[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]methyl]phenyl]benzamide is O=C(Cn1nc2n(c1=O)CCCCC2)NCc1cccc(NC(=O)c2cccc(F)c2)c1.
What is the InChIKey of 3-fluoro-N-[3-[[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]methyl]phenyl]benzamide?
The InChIKey is ZYBMFIUDKXGPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3/c24-18-8-5-7-17(13-18)22(31)26-19-9-4-6-16(12-19)14-25-21(30)15-29-23(32)28-11-3-1-2-10-20(28)27-29/h4-9,12-13H,1-3,10-11,14-15H2,(H,25,30)(H,26,31).
What are the key properties of 3-fluoro-N-[3-[[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]methyl]phenyl]benzamide?
3-fluoro-N-[3-[[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]methyl]phenyl]benzamide has a molecular weight of 437.48 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-[[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 55894061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).