N-[(2S,6R,8S,12R)-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide

C20H15NO7 — CID 12022149

IUPACN-[(2S,6R,8S,12R)-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
SMILESCC12C=CC(NC(=O)c3ccccc3)([C@@H]3C(=O)OC(=O)[C@@H]31)[C@H]1C(=O)OC(=O)[C@H]12
InChIInChI=1S/C20H15NO7/c1-19-7-8-20(12-10(19)15(23)27-17(12)25,13-11(19)16(24)28-18(13)26)21-14(22)9-5-3-2-4-6-9/h2-8,10-13H,1H3,(H,21,22)/t10-,11+,12+,13-,19?,20?
InChIKeyGKOYNDPRSKONLL-CGFKRHKXSA-N
MW381.34 g/mol
LogP0.38
Rot. Bonds2

About N-[(2S,6R,8S,12R)-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide

N-[(2S,6R,8S,12R)-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide (PubChem CID 12022149) has the molecular formula C20H15NO7 and a molecular weight of 381.34 g/mol. Its IUPAC name is N-[(2S,6R,8S,12R)-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide.

Molecular Properties

Compound NameN-[(2S,6R,8S,12R)-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
PubChem CID12022149
Molecular FormulaC20H15NO7
Molecular Weight381.34 g/mol
Exact Mass381.08
IUPAC NameN-[(2S,6R,8S,12R)-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
SMILESCC12C=CC(NC(=O)c3ccccc3)([C@@H]3C(=O)OC(=O)[C@@H]31)[C@H]1C(=O)OC(=O)[C@H]12
InChIInChI=1S/C20H15NO7/c1-19-7-8-20(12-10(19)15(23)27-17(12)25,13-11(19)16(24)28-18(13)26)21-14(22)9-5-3-2-4-6-9/h2-8,10-13H,1H3,(H,21,22)/t10-,11+,12+,13-,19?,20?
InChIKeyGKOYNDPRSKONLL-CGFKRHKXSA-N
XLogP0.38
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(2S,6R,8S,12R)-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide with MolForge

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Related Compounds

N-[(2S,6R,8S,12R)-7-(furan-2-yl)-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
CID 12022151
N-[(2S,6R,8S,12R)-14-acetyl-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
CID 12022153
N-[(2R,6S,8R,12S)-4,10-diethyl-3,5,9,11-tetraoxo-7-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
CID 101434321
N-(3-methyl-2,4-dioxothiolan-3-yl)benzamide
CID 126753898
N-(3-methylpyrazol-3-yl)benzamide
CID 155144899
N-(14-acetyl-4,10-diethyl-7-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl)benzamide
CID 102473869
N-methylbenzamide
CID 11954
CID 70387554
CID 70387554
2-benzamido-2,4,5-trimethyl-3H-furan-3-carboxylic acid
CID 70984722
N-[(3S)-5,5-dimethyloxolan-3-yl]benzamide
CID 11138618
(1S,2S,6S,7S)-1,7-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98116514
(4-benzamido-4-methylcyclohexyl)carbamic acid
CID 156534206

Frequently Asked Questions

What is the IUPAC name of N-[(2S,6R,8S,12R)-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide?
The IUPAC name of N-[(2S,6R,8S,12R)-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide (CID 12022149) is N-[(2S,6R,8S,12R)-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide.
What is the SMILES notation for N-[(2S,6R,8S,12R)-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide?
The canonical SMILES for N-[(2S,6R,8S,12R)-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide is CC12C=CC(NC(=O)c3ccccc3)([C@@H]3C(=O)OC(=O)[C@@H]31)[C@H]1C(=O)OC(=O)[C@H]12.
What is the InChIKey of N-[(2S,6R,8S,12R)-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide?
The InChIKey is GKOYNDPRSKONLL-CGFKRHKXSA-N. The full InChI is InChI=1S/C20H15NO7/c1-19-7-8-20(12-10(19)15(23)27-17(12)25,13-11(19)16(24)28-18(13)26)21-14(22)9-5-3-2-4-6-9/h2-8,10-13H,1H3,(H,21,22)/t10-,11+,12+,13-,19?,20?.
What are the key properties of N-[(2S,6R,8S,12R)-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide?
N-[(2S,6R,8S,12R)-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide has a molecular weight of 381.34 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,6R,8S,12R)-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide is sourced from PubChem (CID 12022149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).