benzyl (3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate

C39H41FN2O5 — CID 10604120

About benzyl (3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate

benzyl (3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate (PubChem CID 10604120) has the molecular formula C39H41FN2O5 and a molecular weight of 636.76 g/mol. Its IUPAC name is benzyl (3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate
• PubChem CID: 10604120
• Molecular Formula: C39H41FN2O5
• Molecular Weight: 636.76 g/mol
• Exact Mass: 636.30
• IUPAC Name: benzyl (3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate
• SMILES: CC(=O)N1[C@H](CC23CC4CC(CC(C4)C2)C3)C(=O)N(Cc2ccccc2F)c2ccccc2C(=O)C[C@H]1C(=O)OCc1ccccc1
• InChI: InChI=1S/C39H41FN2O5/c1-25(43)42-34(38(46)47-24-26-9-3-2-4-10-26)18-36(44)31-12-6-8-14-33(31)41(23-30-11-5-7-13-32(30)40)37(45)35(42)22-39-19-27-15-28(20-39)17-29(16-27)21-39/h2-14,27-29,34-35H,15-24H2,1H3/t27?,28?,29?,34-,35+,39?/m0/s1
• InChIKey: ASTYSIRKMMQILL-WGBCMILCSA-N
• XLogP: 6.88
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.76
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate?

The IUPAC name of benzyl (3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate (CID 10604120) is benzyl (3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate.

What is the SMILES notation for benzyl (3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate?

The canonical SMILES for benzyl (3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate is CC(=O)N1[C@H](CC23CC4CC(CC(C4)C2)C3)C(=O)N(Cc2ccccc2F)c2ccccc2C(=O)C[C@H]1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate?

The InChIKey is ASTYSIRKMMQILL-WGBCMILCSA-N. The full InChI is InChI=1S/C39H41FN2O5/c1-25(43)42-34(38(46)47-24-26-9-3-2-4-10-26)18-36(44)31-12-6-8-14-33(31)41(23-30-11-5-7-13-32(30)40)37(45)35(42)22-39-19-27-15-28(20-39)17-29(16-27)21-39/h2-14,27-29,34-35H,15-24H2,1H3/t27?,28?,29?,34-,35+,39?/m0/s1.

What are the key properties of benzyl (3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate?

benzyl (3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate has a molecular weight of 636.76 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate is sourced from PubChem (CID 10604120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).