benzyl N-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]carbamate

C25H24N2O4 — CID 50876979

IUPACbenzyl N-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]carbamate
SMILESO=C(NC(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O)OCc1ccccc1
InChIInChI=1S/C25H24N2O4/c28-23-21-18-11-12-19(14-18)22(21)24(29)27(23)20(13-16-7-3-1-4-8-16)26-25(30)31-15-17-9-5-2-6-10-17/h1-12,18-22H,13-15H2,(H,26,30)
InChIKeyTXXZYXOAHZXGAM-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.29
Rot. Bonds6

About benzyl N-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]carbamate

benzyl N-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]carbamate (PubChem CID 50876979) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is benzyl N-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]carbamate
PubChem CID50876979
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Namebenzyl N-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]carbamate
SMILESO=C(NC(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O)OCc1ccccc1
InChIInChI=1S/C25H24N2O4/c28-23-21-18-11-12-19(14-18)22(21)24(29)27(23)20(13-16-7-3-1-4-8-16)26-25(30)31-15-17-9-5-2-6-10-17/h1-12,18-22H,13-15H2,(H,26,30)
InChIKeyTXXZYXOAHZXGAM-UHFFFAOYSA-N
XLogP3.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]carbamate
CID 50876966
benzyl N-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]carbamate
CID 98147186
bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-(phenylmethoxycarbonylamino)butanedioate
CID 20593281
benzyl [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] carbonate
CID 6542016
2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]amino]acetic acid
CID 50877499
1-(4-bromophenyl)-3-[(1S)-1-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]urea
CID 98305518
1-[(1R)-1-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-naphthalen-1-ylurea
CID 98305527
1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-(3-methylphenyl)urea
CID 129450389
3-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 50877574
benzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11055843
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[(1R)-1-fluoro-2-phenylethyl]carbamate
CID 11346335

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]carbamate?
The IUPAC name of benzyl N-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]carbamate (CID 50876979) is benzyl N-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]carbamate.
What is the SMILES notation for benzyl N-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]carbamate?
The canonical SMILES for benzyl N-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]carbamate is O=C(NC(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]carbamate?
The InChIKey is TXXZYXOAHZXGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c28-23-21-18-11-12-19(14-18)22(21)24(29)27(23)20(13-16-7-3-1-4-8-16)26-25(30)31-15-17-9-5-2-6-10-17/h1-12,18-22H,13-15H2,(H,26,30).
What are the key properties of benzyl N-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]carbamate?
benzyl N-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]carbamate has a molecular weight of 416.48 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]carbamate is sourced from PubChem (CID 50876979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).