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

C22H18N2O3 — CID 7117751

IUPACN-[3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)c1)c1ccccc1
InChIInChI=1S/C22H18N2O3/c25-20(13-5-2-1-3-6-13)23-16-7-4-8-17(12-16)24-21(26)18-14-9-10-15(11-14)19(18)22(24)27/h1-10,12,14-15,18-19H,11H2,(H,23,25)/t14-,15+,18-,19+
InChIKeyKYRNDTLRPUBJJX-FDCRZUCXSA-N
MW358.40 g/mol
LogP3.25
Rot. Bonds3

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

N-[3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide (PubChem CID 7117751) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-[3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
PubChem CID7117751
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC NameN-[3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)c1)c1ccccc1
InChIInChI=1S/C22H18N2O3/c25-20(13-5-2-1-3-6-13)23-16-7-4-8-17(12-16)24-21(26)18-14-9-10-15(11-14)19(18)22(24)27/h1-10,12,14-15,18-19H,11H2,(H,23,25)/t14-,15+,18-,19+
InChIKeyKYRNDTLRPUBJJX-FDCRZUCXSA-N
XLogP3.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.25
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-[3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 1216930
N-[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 23306487
N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-4-methylbenzamide
CID 2931711
N-[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]acetamide
CID 6544821
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-phenoxyphenyl)benzamide
CID 2925801
4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-fluorophenyl)benzamide
CID 45270654
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-iodophenyl)benzamide
CID 2932126
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 2831238
(1R,2R,6R,7R)-4-(3-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124713521
4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 124775313
4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 98119155
(1R,2S,6R,7S)-4-[3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99723273

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide?
The IUPAC name of N-[3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide (CID 7117751) is N-[3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide.
What is the SMILES notation for N-[3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide?
The canonical SMILES for N-[3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide is O=C(Nc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)c1)c1ccccc1.
What is the InChIKey of N-[3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide?
The InChIKey is KYRNDTLRPUBJJX-FDCRZUCXSA-N. The full InChI is InChI=1S/C22H18N2O3/c25-20(13-5-2-1-3-6-13)23-16-7-4-8-17(12-16)24-21(26)18-14-9-10-15(11-14)19(18)22(24)27/h1-10,12,14-15,18-19H,11H2,(H,23,25)/t14-,15+,18-,19+.
What are the key properties of N-[3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide?
N-[3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide has a molecular weight of 358.40 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide is sourced from PubChem (CID 7117751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).