4-(1,3-dioxoisoindol-2-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide

C25H25N5O3 — CID 4810918

IUPAC4-(1,3-dioxoisoindol-2-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C25H25N5O3/c31-22(10-6-16-30-24(32)19-7-3-4-8-20(19)25(30)33)26-18-13-11-17(12-14-18)23-28-27-21-9-2-1-5-15-29(21)23/h3-4,7-8,11-14H,1-2,5-6,9-10,15-16H2,(H,26,31)
InChIKeyARYWYNFKUJYIJT-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.69
Rot. Bonds6

About 4-(1,3-dioxoisoindol-2-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide

4-(1,3-dioxoisoindol-2-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide (PubChem CID 4810918) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
PubChem CID4810918
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C25H25N5O3/c31-22(10-6-16-30-24(32)19-7-3-4-8-20(19)25(30)33)26-18-13-11-17(12-14-18)23-28-27-21-9-2-1-5-15-29(21)23/h3-4,7-8,11-14H,1-2,5-6,9-10,15-16H2,(H,26,31)
InChIKeyARYWYNFKUJYIJT-UHFFFAOYSA-N
XLogP3.69
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide (CID 4810918) is 4-(1,3-dioxoisoindol-2-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide is O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide?
The InChIKey is ARYWYNFKUJYIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c31-22(10-6-16-30-24(32)19-7-3-4-8-20(19)25(30)33)26-18-13-11-17(12-14-18)23-28-27-21-9-2-1-5-15-29(21)23/h3-4,7-8,11-14H,1-2,5-6,9-10,15-16H2,(H,26,31).
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide?
4-(1,3-dioxoisoindol-2-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide has a molecular weight of 443.51 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide is sourced from PubChem (CID 4810918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).