10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3S)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide;10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3R)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide

C52H54N10O12 — CID 158687313

About 10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3S)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide;10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3R)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide

10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3S)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide;10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3R)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide (PubChem CID 158687313) has the molecular formula C52H54N10O12 and a molecular weight of 1011.06 g/mol. Its IUPAC name is 10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3S)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide;10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3R)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide.

Molecular Properties

• Compound Name: 10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3S)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide;10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3R)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide
• PubChem CID: 158687313
• Molecular Formula: C52H54N10O12
• Molecular Weight: 1011.06 g/mol
• Exact Mass: 1010.39
• IUPAC Name: 10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3S)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide;10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3R)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide
• SMILES: Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NC[C@@H]4CCOC4)n2CCO3)no1.Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NC[C@H]4CCOC4)n2CCO3)no1
• InChI: InChI=1S/2C26H27N5O6/c2*1-15-11-20(30-37-15)26(2,34)7-5-16-3-4-19-18(12-16)24-29-21(23(27)32)22(31(24)8-10-36-19)25(33)28-13-17-6-9-35-14-17/h2*3-4,11-12,17,34H,6,8-10,13-14H2,1-2H3,(H2,27,32)(H,28,33)/t17-,26+;17-,26-/m01/s1
• InChIKey: IFXBGYMAHSUIOK-MOOUNGCDSA-N
• XLogP: 2.73
• TPSA: 309.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.06
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3S)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide;10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3R)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide?

The IUPAC name of 10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3S)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide;10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3R)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide (CID 158687313) is 10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3S)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide;10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3R)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide.

What is the SMILES notation for 10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3S)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide;10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3R)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide?

The canonical SMILES for 10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3S)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide;10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3R)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide is Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NC[C@@H]4CCOC4)n2CCO3)no1.Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NC[C@H]4CCOC4)n2CCO3)no1.

What is the InChIKey of 10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3S)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide;10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3R)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide?

The InChIKey is IFXBGYMAHSUIOK-MOOUNGCDSA-N. The full InChI is InChI=1S/2C26H27N5O6/c2*1-15-11-20(30-37-15)26(2,34)7-5-16-3-4-19-18(12-16)24-29-21(23(27)32)22(31(24)8-10-36-19)25(33)28-13-17-6-9-35-14-17/h2*3-4,11-12,17,34H,6,8-10,13-14H2,1-2H3,(H2,27,32)(H,28,33)/t17-,26+;17-,26-/m01/s1.

What are the key properties of 10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3S)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide;10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3R)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide?

10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3S)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide;10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3R)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide has a molecular weight of 1011.06 g/mol, XLogP of 2.73, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3S)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide;10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3R)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide is sourced from PubChem (CID 158687313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).