3-chloro-N-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzamide

C18H15ClN2O3 — CID 98171075

IUPAC3-chloro-N-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzamide
SMILESO=C(NN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C12CC2)c1cccc(Cl)c1
InChIInChI=1S/C18H15ClN2O3/c19-10-3-1-2-9(8-10)15(22)20-21-16(23)13-11-4-5-12(14(13)17(21)24)18(11)6-7-18/h1-5,8,11-14H,6-7H2,(H,20,22)/t11-,12-,13-,14-/m1/s1
InChIKeyRQAAATIUEOQZGS-AAVRWANBSA-N
MW342.78 g/mol
LogP2.18
Rot. Bonds2

About 3-chloro-N-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzamide

3-chloro-N-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzamide (PubChem CID 98171075) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is 3-chloro-N-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzamide
PubChem CID98171075
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name3-chloro-N-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzamide
SMILESO=C(NN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C12CC2)c1cccc(Cl)c1
InChIInChI=1S/C18H15ClN2O3/c19-10-3-1-2-9(8-10)15(22)20-21-16(23)13-11-4-5-12(14(13)17(21)24)18(11)6-7-18/h1-5,8,11-14H,6-7H2,(H,20,22)/t11-,12-,13-,14-/m1/s1
InChIKeyRQAAATIUEOQZGS-AAVRWANBSA-N
XLogP2.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 52.18
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-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzamide
CID 124536832
3-chloro-N-[(6R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 129016583
3-chloro-N-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 99720978
N-[(1R,2S,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]pyridine-4-carboxamide
CID 7331873
3-chloro-N-pyrrolidin-1-ylbenzamide
CID 54164805
N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-nitrobenzamide
CID 2304012
3-chloro-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]benzamide
CID 124777490
4-chloro-N-[(1S,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 21174208
4-chloro-N-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98044767
3-chloro-N-(dicyclopropylmethyl)benzamide
CID 18153337
4-chloro-N-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzamide
CID 1100992
N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methoxybenzamide
CID 98232876

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzamide?
The IUPAC name of 3-chloro-N-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzamide (CID 98171075) is 3-chloro-N-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzamide?
The canonical SMILES for 3-chloro-N-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzamide is O=C(NN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C12CC2)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzamide?
The InChIKey is RQAAATIUEOQZGS-AAVRWANBSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c19-10-3-1-2-9(8-10)15(22)20-21-16(23)13-11-4-5-12(14(13)17(21)24)18(11)6-7-18/h1-5,8,11-14H,6-7H2,(H,20,22)/t11-,12-,13-,14-/m1/s1.
What are the key properties of 3-chloro-N-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzamide?
3-chloro-N-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzamide has a molecular weight of 342.78 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzamide is sourced from PubChem (CID 98171075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).