N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-nitro-N-phenacylbenzamide

C24H19N3O6 — CID 51706703

IUPACN-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-nitro-N-phenacylbenzamide
SMILESO=C(CN(C(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)c1ccccc1
InChIInChI=1S/C24H19N3O6/c28-19(14-4-2-1-3-5-14)13-25(22(29)15-8-10-18(11-9-15)27(32)33)26-23(30)20-16-6-7-17(12-16)21(20)24(26)31/h1-11,16-17,20-21H,12-13H2/t16-,17+,20-,21+
InChIKeyKCZSTMOPZYQNSH-ALFLXDJESA-N
MW445.43 g/mol
LogP2.64
Rot. Bonds6

About N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-nitro-N-phenacylbenzamide

N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-nitro-N-phenacylbenzamide (PubChem CID 51706703) has the molecular formula C24H19N3O6 and a molecular weight of 445.43 g/mol. Its IUPAC name is N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-nitro-N-phenacylbenzamide.

Molecular Properties

Compound NameN-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-nitro-N-phenacylbenzamide
PubChem CID51706703
Molecular FormulaC24H19N3O6
Molecular Weight445.43 g/mol
Exact Mass445.13
IUPAC NameN-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-nitro-N-phenacylbenzamide
SMILESO=C(CN(C(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)c1ccccc1
InChIInChI=1S/C24H19N3O6/c28-19(14-4-2-1-3-5-14)13-25(22(29)15-8-10-18(11-9-15)27(32)33)26-23(30)20-16-6-7-17(12-16)21(20)24(26)31/h1-11,16-17,20-21H,12-13H2/t16-,17+,20-,21+
InChIKeyKCZSTMOPZYQNSH-ALFLXDJESA-N
XLogP2.64
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-nitro-N-phenacylbenzamide with MolForge

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Related Compounds

2,4-dichloro-N-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 6554587
[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate
CID 98123135
[2-(4-nitrophenyl)-2-oxoethyl] (2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate
CID 124720676
3,4-dichloro-N-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(3-nitrophenyl)-2-oxoethyl]benzamide
CID 100808169
[2-(4-nitrophenyl)-2-oxoethyl] (2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 6550074
[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 124713725
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98173049
[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 4-nitrobenzoate
CID 23306583
N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]-2-nitrobenzamide
CID 2978207
N-[2-(4-bromophenyl)-2-oxoethyl]-N-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzamide
CID 17259231
(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095959
(4-nitrophenyl)methyl (1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
CID 15939559

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-nitro-N-phenacylbenzamide?
The IUPAC name of N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-nitro-N-phenacylbenzamide (CID 51706703) is N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-nitro-N-phenacylbenzamide.
What is the SMILES notation for N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-nitro-N-phenacylbenzamide?
The canonical SMILES for N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-nitro-N-phenacylbenzamide is O=C(CN(C(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)c1ccccc1.
What is the InChIKey of N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-nitro-N-phenacylbenzamide?
The InChIKey is KCZSTMOPZYQNSH-ALFLXDJESA-N. The full InChI is InChI=1S/C24H19N3O6/c28-19(14-4-2-1-3-5-14)13-25(22(29)15-8-10-18(11-9-15)27(32)33)26-23(30)20-16-6-7-17(12-16)21(20)24(26)31/h1-11,16-17,20-21H,12-13H2/t16-,17+,20-,21+.
What are the key properties of N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-nitro-N-phenacylbenzamide?
N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-nitro-N-phenacylbenzamide has a molecular weight of 445.43 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-nitro-N-phenacylbenzamide is sourced from PubChem (CID 51706703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).