[(15R,19S)-17-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl] acetate

C21H17NO4 — CID 682018

IUPAC[(15R,19S)-17-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl] acetate
SMILESCC(=O)OC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(C)C(=O)[C@H]12
InChIInChI=1S/C21H17NO4/c1-11(23)26-21-14-9-5-3-7-12(14)16(13-8-4-6-10-15(13)21)17-18(21)20(25)22(2)19(17)24/h3-10,16-18H,1-2H3/t16?,17-,18-,21?/m0/s1
InChIKeyIBQSSRRRZYKVMI-KQNFGGRRSA-N
MW347.37 g/mol
LogP2.18
Rot. Bonds1

About [(15R,19S)-17-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl] acetate

[(15R,19S)-17-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl] acetate (PubChem CID 682018) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is [(15R,19S)-17-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl] acetate.

Molecular Properties

Compound Name[(15R,19S)-17-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl] acetate
PubChem CID682018
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name[(15R,19S)-17-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl] acetate
SMILESCC(=O)OC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(C)C(=O)[C@H]12
InChIInChI=1S/C21H17NO4/c1-11(23)26-21-14-9-5-3-7-12(14)16(13-8-4-6-10-15(13)21)17-18(21)20(25)22(2)19(17)24/h3-10,16-18H,1-2H3/t16?,17-,18-,21?/m0/s1
InChIKeyIBQSSRRRZYKVMI-KQNFGGRRSA-N
XLogP2.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(15R,19S)-17-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl] acetate with MolForge

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Related Compounds

[16,18-Dioxo-17-(propan-2-ylideneamino)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl] acetate
CID 379881
1-Hydroxy-17-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 14267445
1-Hydroxy-17-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 101856283
17-Tert-butyl-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 101856284
17-Cyclohexyl-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 101856285
17-Benzyl-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 101856286
(7R,7aS,10aS)-9-tert-butyl-7-hydroxy-7-phenyl-1,2,3,7a,10a,10b-hexahydrophenaleno[1,2-c]pyrrole-8,10-dione
CID 134954383
1-(4-Iodophenyl)-11-methyl-8-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 135018433
(1S,8S,9R,13S)-11-methyl-1-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 138972011
(1S,8S,9R,13S)-11-methyl-1-(2-methylphenyl)-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 138972574
(1R,8S)-11-methyl-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 138973650
17-Ethyl-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 139259815

Frequently Asked Questions

What is the IUPAC name of [(15R,19S)-17-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl] acetate?
The IUPAC name of [(15R,19S)-17-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl] acetate (CID 682018) is [(15R,19S)-17-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl] acetate.
What is the SMILES notation for [(15R,19S)-17-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl] acetate?
The canonical SMILES for [(15R,19S)-17-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl] acetate is CC(=O)OC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(C)C(=O)[C@H]12.
What is the InChIKey of [(15R,19S)-17-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl] acetate?
The InChIKey is IBQSSRRRZYKVMI-KQNFGGRRSA-N. The full InChI is InChI=1S/C21H17NO4/c1-11(23)26-21-14-9-5-3-7-12(14)16(13-8-4-6-10-15(13)21)17-18(21)20(25)22(2)19(17)24/h3-10,16-18H,1-2H3/t16?,17-,18-,21?/m0/s1.
What are the key properties of [(15R,19S)-17-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl] acetate?
[(15R,19S)-17-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl] acetate has a molecular weight of 347.37 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(15R,19S)-17-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl] acetate is sourced from PubChem (CID 682018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).