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

C25H27N5O5 — CID 122197022

About 10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-(morpholin-4-ylmethyl)-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]-3-(morpholin-4-ylmethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 122197022) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is 10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-(morpholin-4-ylmethyl)-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]-3-(morpholin-4-ylmethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
• PubChem CID: 122197022
• Molecular Formula: C25H27N5O5
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.20
• IUPAC Name: 10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-(morpholin-4-ylmethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
• SMILES: Cc1cc(C(C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(CN4CCOCC4)n2CCO3)no1
• InChI: InChI=1S/C25H27N5O5/c1-16-13-21(28-35-16)25(2,32)6-5-17-3-4-20-18(14-17)24-27-22(23(26)31)19(30(24)9-12-34-20)15-29-7-10-33-11-8-29/h3-4,13-14,32H,7-12,15H2,1-2H3,(H2,26,31)
• InChIKey: FSPXNSRMUXOEOB-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 128.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-3-(morpholin-4-ylmethyl)-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]-3-(morpholin-4-ylmethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 122197022) is 10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-(morpholin-4-ylmethyl)-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]-3-(morpholin-4-ylmethyl)-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]-3-(morpholin-4-ylmethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is Cc1cc(C(C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(CN4CCOCC4)n2CCO3)no1.

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

The InChIKey is FSPXNSRMUXOEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-16-13-21(28-35-16)25(2,32)6-5-17-3-4-20-18(14-17)24-27-22(23(26)31)19(30(24)9-12-34-20)15-29-7-10-33-11-8-29/h3-4,13-14,32H,7-12,15H2,1-2H3,(H2,26,31).

What are the key properties of 10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-(morpholin-4-ylmethyl)-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]-3-(morpholin-4-ylmethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 477.52 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 9 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]-3-(morpholin-4-ylmethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 122197022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).