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

C22H21FN4O — CID 76856898

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

N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-phenylprop-2-enamide (PubChem CID 76856898) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-phenylprop-2-enamide
• PubChem CID: 76856898
• Molecular Formula: C22H21FN4O
• Molecular Weight: 376.44 g/mol
• Exact Mass: 376.17
• IUPAC Name: N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-phenylprop-2-enamide
• SMILES: O=C(C=Cc1ccccc1)Nc1cc(-c2nnc3n2CCCCC3)ccc1F
• InChI: InChI=1S/C22H21FN4O/c23-18-12-11-17(22-26-25-20-9-5-2-6-14-27(20)22)15-19(18)24-21(28)13-10-16-7-3-1-4-8-16/h1,3-4,7-8,10-13,15H,2,5-6,9,14H2,(H,24,28)
• InChIKey: KSWXYMIHODINBB-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.44
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-phenylprop-2-enamide (CID 76856898) is N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-phenylprop-2-enamide.

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

The canonical SMILES for N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)Nc1cc(-c2nnc3n2CCCCC3)ccc1F.

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

The InChIKey is KSWXYMIHODINBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O/c23-18-12-11-17(22-26-25-20-9-5-2-6-14-27(20)22)15-19(18)24-21(28)13-10-16-7-3-1-4-8-16/h1,3-4,7-8,10-13,15H,2,5-6,9,14H2,(H,24,28).

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

N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-phenylprop-2-enamide has a molecular weight of 376.44 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 76856898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).