(1R,2S,6S,7R,8S,10R)-4-benzyl-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-9-carboxylic acid

C19H17NO4 — CID 124708672

IUPAC(1R,2S,6S,7R,8S,10R)-4-benzyl-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-9-carboxylic acid
SMILESO=C(O)C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]34)[C@H]12
InChIInChI=1S/C19H17NO4/c21-17-14-10-6-7-11(13-12(10)16(13)19(23)24)15(14)18(22)20(17)8-9-4-2-1-3-5-9/h1-7,10-16H,8H2,(H,23,24)/t10-,11-,12-,13+,14+,15+,16?/m1/s1
InChIKeyAKDBNKAXVDIPMI-YPHFPCDWSA-N
MW323.35 g/mol
LogP1.55
Rot. Bonds3

About (1R,2S,6S,7R,8S,10R)-4-benzyl-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-9-carboxylic acid

(1R,2S,6S,7R,8S,10R)-4-benzyl-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-9-carboxylic acid (PubChem CID 124708672) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (1R,2S,6S,7R,8S,10R)-4-benzyl-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-9-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,6S,7R,8S,10R)-4-benzyl-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-9-carboxylic acid
PubChem CID124708672
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(1R,2S,6S,7R,8S,10R)-4-benzyl-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-9-carboxylic acid
SMILESO=C(O)C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]34)[C@H]12
InChIInChI=1S/C19H17NO4/c21-17-14-10-6-7-11(13-12(10)16(13)19(23)24)15(14)18(22)20(17)8-9-4-2-1-3-5-9/h1-7,10-16H,8H2,(H,23,24)/t10-,11-,12-,13+,14+,15+,16?/m1/s1
InChIKeyAKDBNKAXVDIPMI-YPHFPCDWSA-N
XLogP1.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.55
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'}

Analyze (1R,2S,6S,7R,8S,10R)-4-benzyl-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-9-carboxylic acid with MolForge

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Related Compounds

(1R,2S,3S,7R,8R,9S,10R,14S)-5,12-dibenzyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124717285
4-benzyl-9-(4-phenylpiperidine-1-carbonyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 154849567
(3aS,4R,5S,7aR)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 51893052
(3aS,4R,5S,7aS)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 93477375
(1R,2S,6R,7R,8S,10R)-4-benzyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99720507
methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134346997
4-benzyl-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2857223
(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99734182
(3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 99173411
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 82380265
(1S,5S)-3-benzyl-6-nitro-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 98176114

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R,8S,10R)-4-benzyl-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-9-carboxylic acid?
The IUPAC name of (1R,2S,6S,7R,8S,10R)-4-benzyl-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-9-carboxylic acid (CID 124708672) is (1R,2S,6S,7R,8S,10R)-4-benzyl-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-9-carboxylic acid.
What is the SMILES notation for (1R,2S,6S,7R,8S,10R)-4-benzyl-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-9-carboxylic acid?
The canonical SMILES for (1R,2S,6S,7R,8S,10R)-4-benzyl-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-9-carboxylic acid is O=C(O)C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]34)[C@H]12.
What is the InChIKey of (1R,2S,6S,7R,8S,10R)-4-benzyl-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-9-carboxylic acid?
The InChIKey is AKDBNKAXVDIPMI-YPHFPCDWSA-N. The full InChI is InChI=1S/C19H17NO4/c21-17-14-10-6-7-11(13-12(10)16(13)19(23)24)15(14)18(22)20(17)8-9-4-2-1-3-5-9/h1-7,10-16H,8H2,(H,23,24)/t10-,11-,12-,13+,14+,15+,16?/m1/s1.
What are the key properties of (1R,2S,6S,7R,8S,10R)-4-benzyl-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-9-carboxylic acid?
(1R,2S,6S,7R,8S,10R)-4-benzyl-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-9-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R,8S,10R)-4-benzyl-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-9-carboxylic acid is sourced from PubChem (CID 124708672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).