10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-6-(2-hydroxypropan-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

C23H24N4O5 — CID 123786421

About 10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-6-(2-hydroxypropan-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-6-(2-hydroxypropan-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 123786421) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is 10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-6-(2-hydroxypropan-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

• Compound Name: 10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-6-(2-hydroxypropan-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
• PubChem CID: 123786421
• Molecular Formula: C23H24N4O5
• Molecular Weight: 436.47 g/mol
• Exact Mass: 436.17
• IUPAC Name: 10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-6-(2-hydroxypropan-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
• SMILES: Cc1cc(C(C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2CC(C(C)(C)O)O3)no1
• InChI: InChI=1S/C23H24N4O5/c1-13-9-18(26-32-13)23(4,30)8-7-14-5-6-17-15(10-14)21-25-16(20(24)28)11-27(21)12-19(31-17)22(2,3)29/h5-6,9-11,19,29-30H,12H2,1-4H3,(H2,24,28)
• InChIKey: RMSCKOLYCLRFFV-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 136.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.47
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-6-(2-hydroxypropan-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

The IUPAC name of 10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-6-(2-hydroxypropan-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 123786421) is 10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-6-(2-hydroxypropan-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

What is the SMILES notation for 10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-6-(2-hydroxypropan-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

The canonical SMILES for 10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-6-(2-hydroxypropan-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is Cc1cc(C(C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2CC(C(C)(C)O)O3)no1.

What is the InChIKey of 10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-6-(2-hydroxypropan-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

The InChIKey is RMSCKOLYCLRFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-13-9-18(26-32-13)23(4,30)8-7-14-5-6-17-15(10-14)21-25-16(20(24)28)11-27(21)12-19(31-17)22(2,3)29/h5-6,9-11,19,29-30H,12H2,1-4H3,(H2,24,28).

What are the key properties of 10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-6-(2-hydroxypropan-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-6-(2-hydroxypropan-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 436.47 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-6-(2-hydroxypropan-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 123786421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).