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

C24H17Cl2N3O6 — CID 6554587

IUPAC2,4-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
SMILESO=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H17Cl2N3O6/c25-15-5-8-17(18(26)10-15)22(31)27(11-19(30)12-3-6-16(7-4-12)29(34)35)28-23(32)20-13-1-2-14(9-13)21(20)24(28)33/h1-8,10,13-14,20-21H,9,11H2/t13-,14+,20-,21-/m0/s1
InChIKeySZEMWBRBZWPWAL-ZVLVQXPOSA-N
MW514.32 g/mol
LogP3.95
Rot. Bonds6

About 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

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 (PubChem CID 6554587) has the molecular formula C24H17Cl2N3O6 and a molecular weight of 514.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,4-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
PubChem CID6554587
Molecular FormulaC24H17Cl2N3O6
Molecular Weight514.32 g/mol
Exact Mass513.05
IUPAC Name2,4-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
SMILESO=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H17Cl2N3O6/c25-15-5-8-17(18(26)10-15)22(31)27(11-19(30)12-3-6-16(7-4-12)29(34)35)28-23(32)20-13-1-2-14(9-13)21(20)24(28)33/h1-8,10,13-14,20-21H,9,11H2/t13-,14+,20-,21-/m0/s1
InChIKeySZEMWBRBZWPWAL-ZVLVQXPOSA-N
XLogP3.95
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.32
LogP ≤ 53.95
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 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?
The InChIKey is SZEMWBRBZWPWAL-ZVLVQXPOSA-N. The full InChI is InChI=1S/C24H17Cl2N3O6/c25-15-5-8-17(18(26)10-15)22(31)27(11-19(30)12-3-6-16(7-4-12)29(34)35)28-23(32)20-13-1-2-14(9-13)21(20)24(28)33/h1-8,10,13-14,20-21H,9,11H2/t13-,14+,20-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 514.32 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6554587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).