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

C23H25N5O3 — CID 78887484

IUPAC4-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
SMILESCc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)Cn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C23H25N5O3/c1-16-11-12-17(22(30)24-18-8-4-2-5-9-18)14-19(16)25-21(29)15-28-23(31)27-13-7-3-6-10-20(27)26-28/h2,4-5,8-9,11-12,14H,3,6-7,10,13,15H2,1H3,(H,24,30)(H,25,29)
InChIKeyQUGFTFYQNWGCOJ-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.97
Rot. Bonds5

About 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

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 (PubChem CID 78887484) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID78887484
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name4-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
SMILESCc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)Cn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C23H25N5O3/c1-16-11-12-17(22(30)24-18-8-4-2-5-9-18)14-19(16)25-21(29)15-28-23(31)27-13-7-3-6-10-20(27)26-28/h2,4-5,8-9,11-12,14H,3,6-7,10,13,15H2,1H3,(H,24,30)(H,25,29)
InChIKeyQUGFTFYQNWGCOJ-UHFFFAOYSA-N
XLogP2.97
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)Cn1nc2n(c1=O)CCCCC2.
What is the InChIKey of 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?
The InChIKey is QUGFTFYQNWGCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-16-11-12-17(22(30)24-18-8-4-2-5-9-18)14-19(16)25-21(29)15-28-23(31)27-13-7-3-6-10-20(27)26-28/h2,4-5,8-9,11-12,14H,3,6-7,10,13,15H2,1H3,(H,24,30)(H,25,29).
What are the key properties of 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?
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 has a molecular weight of 419.49 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78887484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).