3-[(isoquinoline-1-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[[3-(trifluoromethoxy)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide

C38H44BF3N4O6 — CID 170550156

About 3-[(isoquinoline-1-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[[3-(trifluoromethoxy)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide

3-[(isoquinoline-1-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[[3-(trifluoromethoxy)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide (PubChem CID 170550156) has the molecular formula C38H44BF3N4O6 and a molecular weight of 720.60 g/mol. Its IUPAC name is 3-[(isoquinoline-1-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[[3-(trifluoromethoxy)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(isoquinoline-1-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[[3-(trifluoromethoxy)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide
• PubChem CID: 170550156
• Molecular Formula: C38H44BF3N4O6
• Molecular Weight: 720.60 g/mol
• Exact Mass: 720.33
• IUPAC Name: 3-[(isoquinoline-1-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[[3-(trifluoromethoxy)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)C1(Cc2cccc(OC(F)(F)F)c2)CC(CNC(=O)c2nccc3ccccc23)=NO1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C38H44BF3N4O6/c1-22(2)15-31(39-50-30-18-25-17-29(35(25,3)4)36(30,5)51-39)45-34(48)37(19-23-9-8-11-27(16-23)49-38(40,41)42)20-26(46-52-37)21-44-33(47)32-28-12-7-6-10-24(28)13-14-43-32/h6-14,16,22,25,29-31H,15,17-21H2,1-5H3,(H,44,47)(H,45,48)/t25-,29-,30+,31-,36-,37?/m0/s1
• InChIKey: AYJMTTKNFZPRDL-ABEFOHCMSA-N
• XLogP: 6.42
• TPSA: 120.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.60
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(isoquinoline-1-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[[3-(trifluoromethoxy)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide?

The IUPAC name of 3-[(isoquinoline-1-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[[3-(trifluoromethoxy)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide (CID 170550156) is 3-[(isoquinoline-1-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[[3-(trifluoromethoxy)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide.

What is the SMILES notation for 3-[(isoquinoline-1-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[[3-(trifluoromethoxy)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide?

The canonical SMILES for 3-[(isoquinoline-1-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[[3-(trifluoromethoxy)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide is CC(C)C[C@H](NC(=O)C1(Cc2cccc(OC(F)(F)F)c2)CC(CNC(=O)c2nccc3ccccc23)=NO1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of 3-[(isoquinoline-1-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[[3-(trifluoromethoxy)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide?

The InChIKey is AYJMTTKNFZPRDL-ABEFOHCMSA-N. The full InChI is InChI=1S/C38H44BF3N4O6/c1-22(2)15-31(39-50-30-18-25-17-29(35(25,3)4)36(30,5)51-39)45-34(48)37(19-23-9-8-11-27(16-23)49-38(40,41)42)20-26(46-52-37)21-44-33(47)32-28-12-7-6-10-24(28)13-14-43-32/h6-14,16,22,25,29-31H,15,17-21H2,1-5H3,(H,44,47)(H,45,48)/t25-,29-,30+,31-,36-,37?/m0/s1.

What are the key properties of 3-[(isoquinoline-1-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[[3-(trifluoromethoxy)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide?

3-[(isoquinoline-1-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[[3-(trifluoromethoxy)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide has a molecular weight of 720.60 g/mol, XLogP of 6.42, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(isoquinoline-1-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[[3-(trifluoromethoxy)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 170550156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).