10-[3-(fluoromethyl)-3-methoxypent-1-ynyl]-3-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide

C21H23FN4O4 — CID 123864560

About 10-[3-(fluoromethyl)-3-methoxypent-1-ynyl]-3-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide

10-[3-(fluoromethyl)-3-methoxypent-1-ynyl]-3-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide (PubChem CID 123864560) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is 10-[3-(fluoromethyl)-3-methoxypent-1-ynyl]-3-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide.

Molecular Properties

• Compound Name: 10-[3-(fluoromethyl)-3-methoxypent-1-ynyl]-3-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide
• PubChem CID: 123864560
• Molecular Formula: C21H23FN4O4
• Molecular Weight: 414.44 g/mol
• Exact Mass: 414.17
• IUPAC Name: 10-[3-(fluoromethyl)-3-methoxypent-1-ynyl]-3-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide
• SMILES: CCC(C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(C(=O)NC)n1CCO2)(CF)OC
• InChI: InChI=1S/C21H23FN4O4/c1-4-21(12-22,29-3)8-7-13-5-6-15-14(11-13)19-25-16(18(23)27)17(20(28)24-2)26(19)9-10-30-15/h5-6,11H,4,9-10,12H2,1-3H3,(H2,23,27)(H,24,28)
• InChIKey: NXCACXCNUADYMA-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.44
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[3-(fluoromethyl)-3-methoxypent-1-ynyl]-3-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide?

The IUPAC name of 10-[3-(fluoromethyl)-3-methoxypent-1-ynyl]-3-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide (CID 123864560) is 10-[3-(fluoromethyl)-3-methoxypent-1-ynyl]-3-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide.

What is the SMILES notation for 10-[3-(fluoromethyl)-3-methoxypent-1-ynyl]-3-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide?

The canonical SMILES for 10-[3-(fluoromethyl)-3-methoxypent-1-ynyl]-3-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide is CCC(C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(C(=O)NC)n1CCO2)(CF)OC.

What is the InChIKey of 10-[3-(fluoromethyl)-3-methoxypent-1-ynyl]-3-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide?

The InChIKey is NXCACXCNUADYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4/c1-4-21(12-22,29-3)8-7-13-5-6-15-14(11-13)19-25-16(18(23)27)17(20(28)24-2)26(19)9-10-30-15/h5-6,11H,4,9-10,12H2,1-3H3,(H2,23,27)(H,24,28).

What are the key properties of 10-[3-(fluoromethyl)-3-methoxypent-1-ynyl]-3-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide?

10-[3-(fluoromethyl)-3-methoxypent-1-ynyl]-3-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide has a molecular weight of 414.44 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-(fluoromethyl)-3-methoxypent-1-ynyl]-3-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide is sourced from PubChem (CID 123864560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).