N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propyl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide

C23H23N3O4 — CID 75455566

IUPACN-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propyl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(-c2ccccc2)c1C(=O)NCCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C23H23N3O4/c1-13-17(20(30-25-13)14-6-3-2-4-7-14)21(27)24-10-5-11-26-22(28)18-15-8-9-16(12-15)19(18)23(26)29/h2-4,6-9,15-16,18-19H,5,10-12H2,1H3,(H,24,27)
InChIKeyBURYCGNZMSSJEP-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.58
Rot. Bonds6

About N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propyl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide

N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propyl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 75455566) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propyl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propyl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide
PubChem CID75455566
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC NameN-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propyl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(-c2ccccc2)c1C(=O)NCCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C23H23N3O4/c1-13-17(20(30-25-13)14-6-3-2-4-7-14)21(27)24-10-5-11-26-22(28)18-15-8-9-16(12-15)19(18)23(26)29/h2-4,6-9,15-16,18-19H,5,10-12H2,1H3,(H,24,27)
InChIKeyBURYCGNZMSSJEP-UHFFFAOYSA-N
XLogP2.58
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propyl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propyl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide (CID 75455566) is N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propyl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propyl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propyl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide is Cc1noc(-c2ccccc2)c1C(=O)NCCCN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propyl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is BURYCGNZMSSJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-13-17(20(30-25-13)14-6-3-2-4-7-14)21(27)24-10-5-11-26-22(28)18-15-8-9-16(12-15)19(18)23(26)29/h2-4,6-9,15-16,18-19H,5,10-12H2,1H3,(H,24,27).
What are the key properties of N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propyl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide?
N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propyl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 405.45 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propyl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 75455566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).