benzyl 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate

C39H42N2O5 — CID 18788138

IUPACbenzyl 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate
SMILESCC(=O)N1C(C(=O)OCc2ccccc2)CC(=O)c2ccccc2N(Cc2ccccc2)C(=O)C1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C39H42N2O5/c1-26(42)41-34(38(45)46-25-28-12-6-3-7-13-28)19-36(43)32-14-8-9-15-33(32)40(24-27-10-4-2-5-11-27)37(44)35(41)23-39-20-29-16-30(21-39)18-31(17-29)22-39/h2-15,29-31,34-35H,16-25H2,1H3
InChIKeyFTSSPNYVTXQJTI-UHFFFAOYSA-N
MW618.77 g/mol
LogP6.74
Rot. Bonds7

About benzyl 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate

benzyl 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate (PubChem CID 18788138) has the molecular formula C39H42N2O5 and a molecular weight of 618.77 g/mol. Its IUPAC name is benzyl 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate
PubChem CID18788138
Molecular FormulaC39H42N2O5
Molecular Weight618.77 g/mol
Exact Mass618.31
IUPAC Namebenzyl 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate
SMILESCC(=O)N1C(C(=O)OCc2ccccc2)CC(=O)c2ccccc2N(Cc2ccccc2)C(=O)C1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C39H42N2O5/c1-26(42)41-34(38(45)46-25-28-12-6-3-7-13-28)19-36(43)32-14-8-9-15-33(32)40(24-27-10-4-2-5-11-27)37(44)35(41)23-39-20-29-16-30(21-39)18-31(17-29)22-39/h2-15,29-31,34-35H,16-25H2,1H3
InChIKeyFTSSPNYVTXQJTI-UHFFFAOYSA-N
XLogP6.74
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.77
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate?
The IUPAC name of benzyl 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate (CID 18788138) is benzyl 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate.
What is the SMILES notation for benzyl 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate?
The canonical SMILES for benzyl 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate is CC(=O)N1C(C(=O)OCc2ccccc2)CC(=O)c2ccccc2N(Cc2ccccc2)C(=O)C1CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of benzyl 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate?
The InChIKey is FTSSPNYVTXQJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N2O5/c1-26(42)41-34(38(45)46-25-28-12-6-3-7-13-28)19-36(43)32-14-8-9-15-33(32)40(24-27-10-4-2-5-11-27)37(44)35(41)23-39-20-29-16-30(21-39)18-31(17-29)22-39/h2-15,29-31,34-35H,16-25H2,1H3.
What are the key properties of benzyl 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate?
benzyl 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate has a molecular weight of 618.77 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate is sourced from PubChem (CID 18788138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).