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

C18H15ClN2O3 — CID 6542228

IUPAC4-chloro-N-[(1S,2S,6S,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)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN2O3/c19-10-3-1-9(2-4-10)15(22)20-21-16(23)13-11-5-6-12(14(13)17(21)24)18(11)7-8-18/h1-6,11-14H,7-8H2,(H,20,22)/t11-,12+,13-,14-/m0/s1
InChIKeyBVZSAQSHJSCTMX-CRWXNKLISA-N
MW342.78 g/mol
LogP2.18
Rot. Bonds2

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

4-chloro-N-[(1S,2S,6S,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzamide (PubChem CID 6542228) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is 4-chloro-N-[(1S,2S,6S,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(1S,2S,6S,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzamide
PubChem CID6542228
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name4-chloro-N-[(1S,2S,6S,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)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN2O3/c19-10-3-1-9(2-4-10)15(22)20-21-16(23)13-11-5-6-12(14(13)17(21)24)18(11)7-8-18/h1-6,11-14H,7-8H2,(H,20,22)/t11-,12+,13-,14-/m0/s1
InChIKeyBVZSAQSHJSCTMX-CRWXNKLISA-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-[(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
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
4-chloro-N-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 7005201
4-chloro-N-[(2S,6R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 11393741
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
4-chloro-N-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 98214634
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-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chlorobenzamide
CID 27904607
N-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)-2-phenylacetamide
CID 2856874
(1R,2S,6S,7R)-4-[(4-chlorophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 126386476

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S,2S,6S,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzamide?
The IUPAC name of 4-chloro-N-[(1S,2S,6S,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzamide (CID 6542228) is 4-chloro-N-[(1S,2S,6S,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 4-chloro-N-[(1S,2S,6S,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(1S,2S,6S,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)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(1S,2S,6S,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzamide?
The InChIKey is BVZSAQSHJSCTMX-CRWXNKLISA-N. The full InChI is InChI=1S/C18H15ClN2O3/c19-10-3-1-9(2-4-10)15(22)20-21-16(23)13-11-5-6-12(14(13)17(21)24)18(11)7-8-18/h1-6,11-14H,7-8H2,(H,20,22)/t11-,12+,13-,14-/m0/s1.
What are the key properties of 4-chloro-N-[(1S,2S,6S,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzamide?
4-chloro-N-[(1S,2S,6S,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 4-chloro-N-[(1S,2S,6S,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 6542228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).