7-[4-(1,1-difluoropent-3-enyl)phenyl]-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one

C28H25F2N3O2 — CID 123380879

About 7-[4-(1,1-difluoropent-3-enyl)phenyl]-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one

7-[4-(1,1-difluoropent-3-enyl)phenyl]-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 123380879) has the molecular formula C28H25F2N3O2 and a molecular weight of 473.52 g/mol. Its IUPAC name is 7-[4-(1,1-difluoropent-3-enyl)phenyl]-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: 7-[4-(1,1-difluoropent-3-enyl)phenyl]-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
• PubChem CID: 123380879
• Molecular Formula: C28H25F2N3O2
• Molecular Weight: 473.52 g/mol
• Exact Mass: 473.19
• IUPAC Name: 7-[4-(1,1-difluoropent-3-enyl)phenyl]-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
• SMILES: CC=CCC(F)(F)c1ccc(-c2ccc3c(c2)C(=O)N(Cc2cn4ccccc4n2)CCO3)cc1
• InChI: InChI=1S/C28H25F2N3O2/c1-2-3-13-28(29,30)22-10-7-20(8-11-22)21-9-12-25-24(17-21)27(34)33(15-16-35-25)19-23-18-32-14-5-4-6-26(32)31-23/h2-12,14,17-18H,13,15-16,19H2,1H3
• InChIKey: YKSWAEBHDADWHZ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 46.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.52
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1,1-difluoropent-3-enyl)phenyl]-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?

The IUPAC name of 7-[4-(1,1-difluoropent-3-enyl)phenyl]-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (CID 123380879) is 7-[4-(1,1-difluoropent-3-enyl)phenyl]-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.

What is the SMILES notation for 7-[4-(1,1-difluoropent-3-enyl)phenyl]-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?

The canonical SMILES for 7-[4-(1,1-difluoropent-3-enyl)phenyl]-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is CC=CCC(F)(F)c1ccc(-c2ccc3c(c2)C(=O)N(Cc2cn4ccccc4n2)CCO3)cc1.

What is the InChIKey of 7-[4-(1,1-difluoropent-3-enyl)phenyl]-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?

The InChIKey is YKSWAEBHDADWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O2/c1-2-3-13-28(29,30)22-10-7-20(8-11-22)21-9-12-25-24(17-21)27(34)33(15-16-35-25)19-23-18-32-14-5-4-6-26(32)31-23/h2-12,14,17-18H,13,15-16,19H2,1H3.

What are the key properties of 7-[4-(1,1-difluoropent-3-enyl)phenyl]-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?

7-[4-(1,1-difluoropent-3-enyl)phenyl]-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 473.52 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(1,1-difluoropent-3-enyl)phenyl]-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 123380879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).