(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide

C24H23ClN4O3 — CID 33125014

About (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide (PubChem CID 33125014) has the molecular formula C24H23ClN4O3 and a molecular weight of 450.93 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
• PubChem CID: 33125014
• Molecular Formula: C24H23ClN4O3
• Molecular Weight: 450.93 g/mol
• Exact Mass: 450.15
• IUPAC Name: (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
• SMILES: Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2
• InChI: InChI=1S/C24H23ClN4O3/c1-15-6-8-17(24-28-27-21-5-3-2-4-10-29(21)24)13-19(15)26-22(30)9-7-16-11-18(25)23-20(12-16)31-14-32-23/h6-9,11-13H,2-5,10,14H2,1H3,(H,26,30)/b9-7+
• InChIKey: NPXVZORBMQDVCS-VQHVLOKHSA-N
• XLogP: 5.01
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.93
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide (CID 33125014) is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide is Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2.

What is the InChIKey of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?

The InChIKey is NPXVZORBMQDVCS-VQHVLOKHSA-N. The full InChI is InChI=1S/C24H23ClN4O3/c1-15-6-8-17(24-28-27-21-5-3-2-4-10-29(21)24)13-19(15)26-22(30)9-7-16-11-18(25)23-20(12-16)31-14-32-23/h6-9,11-13H,2-5,10,14H2,1H3,(H,26,30)/b9-7+.

What are the key properties of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide has a molecular weight of 450.93 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 33125014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).