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

C17H16N2O3 — CID 23306320

IUPACN-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NN2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C17H16N2O3/c1-9-2-4-10(5-3-9)15(20)18-19-16(21)13-11-6-7-12(8-11)14(13)17(19)22/h2-7,11-14H,8H2,1H3,(H,18,20)/t11-,12-,13+,14+/m1/s1
InChIKeyZNWIWIYIMNMRPZ-MQYQWHSLSA-N
MW296.33 g/mol
LogP1.45
Rot. Bonds2

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

N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methylbenzamide (PubChem CID 23306320) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methylbenzamide
PubChem CID23306320
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC NameN-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NN2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C17H16N2O3/c1-9-2-4-10(5-3-9)15(20)18-19-16(21)13-11-6-7-12(8-11)14(13)17(19)22/h2-7,11-14H,8H2,1H3,(H,18,20)/t11-,12-,13+,14+/m1/s1
InChIKeyZNWIWIYIMNMRPZ-MQYQWHSLSA-N
XLogP1.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropan]-2-yl)-4-methylbenzamide
CID 5101953
N-((3aR,4R,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-4-methylbenzamide
CID 16411069
N-((3aR,4R,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-1H-spiro[4,7-methanoisoindole-8,1'-cyclopropan]-2(3H)-yl)-4-methylbenzamide
CID 16411114
N-((3aR,4R,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-1H-spiro[4,7-methanoisoindole-8,1'-cyclopropan]-2(3H)-yl)benzamide
CID 16411243
N-(1,3-dioxooctahydro-2H-isoindol-2-yl)-4-isopropylbenzamide
CID 4677342
N-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropan]-2-yl)-2-phenylacetamide
CID 2856874
N-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-2-phenylacetamide
CID 3104493
3-chloro-N-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)benzamide
CID 5126012
N-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-3-phenylpropanamide
CID 2963350
N-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)benzamide
CID 3104491
N-((3aR,4R,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-2-phenylacetamide
CID 12004493
N-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 3134461

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methylbenzamide?
The IUPAC name of N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methylbenzamide (CID 23306320) is N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methylbenzamide?
The canonical SMILES for N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methylbenzamide is Cc1ccc(C(=O)NN2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C2)cc1.
What is the InChIKey of N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methylbenzamide?
The InChIKey is ZNWIWIYIMNMRPZ-MQYQWHSLSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-9-2-4-10(5-3-9)15(20)18-19-16(21)13-11-6-7-12(8-11)14(13)17(19)22/h2-7,11-14H,8H2,1H3,(H,18,20)/t11-,12-,13+,14+/m1/s1.
What are the key properties of N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methylbenzamide?
N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methylbenzamide has a molecular weight of 296.33 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methylbenzamide is sourced from PubChem (CID 23306320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).