[4-[(1S,2R,6S,7S,8S,12S)-5-(4-methoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate

C25H22N2O6 — CID 51666111

IUPAC[4-[(1S,2R,6S,7S,8S,12S)-5-(4-methoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
SMILESCOc1ccc(C2=NO[C@@H]3[C@H]4C[C@@H]([C@@H]23)[C@@H]2C(=O)N(c3ccc(OC(C)=O)cc3)C(=O)[C@@H]42)cc1
InChIInChI=1S/C25H22N2O6/c1-12(28)32-16-9-5-14(6-10-16)27-24(29)19-17-11-18(20(19)25(27)30)23-21(17)22(26-33-23)13-3-7-15(31-2)8-4-13/h3-10,17-21,23H,11H2,1-2H3/t17-,18+,19+,20+,21+,23-/m1/s1
InChIKeyZGOYGPMYIGGZBU-ZFBQMQJZSA-N
MW446.46 g/mol
LogP2.80
Rot. Bonds4

About [4-[(1S,2R,6S,7S,8S,12S)-5-(4-methoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate

[4-[(1S,2R,6S,7S,8S,12S)-5-(4-methoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate (PubChem CID 51666111) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is [4-[(1S,2R,6S,7S,8S,12S)-5-(4-methoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(1S,2R,6S,7S,8S,12S)-5-(4-methoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
PubChem CID51666111
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name[4-[(1S,2R,6S,7S,8S,12S)-5-(4-methoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
SMILESCOc1ccc(C2=NO[C@@H]3[C@H]4C[C@@H]([C@@H]23)[C@@H]2C(=O)N(c3ccc(OC(C)=O)cc3)C(=O)[C@@H]42)cc1
InChIInChI=1S/C25H22N2O6/c1-12(28)32-16-9-5-14(6-10-16)27-24(29)19-17-11-18(20(19)25(27)30)23-21(17)22(26-33-23)13-3-7-15(31-2)8-4-13/h3-10,17-21,23H,11H2,1-2H3/t17-,18+,19+,20+,21+,23-/m1/s1
InChIKeyZGOYGPMYIGGZBU-ZFBQMQJZSA-N
XLogP2.80
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(1S,2R,6S,7S,8S,12S)-5-(4-methoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate with MolForge

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Related Compounds

[4-[(1R,2S,6R,7S,8S,12R)-5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
CID 124771721
[4-[(1S,2R,6R,7S,8R,12S)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
CID 124771587
[4-[(1S,2R,6S,7R,8S,12S)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
CID 98072980
[4-[(1S,2R,6R,7S,8R,12R)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
CID 124771590
(1S,2R,6S,7S,8R,12S)-10-(4-acetylphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 51666082
(1R,2S,6R,7S,8S,12R)-5-(4-chlorophenyl)-10-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124816852
[4-[(1S,2R,6S,7R,8R,12S)-5-(2,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
CID 98072981
[4-[(1S,2R,6R,7S,8R,12S)-5-(2,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
CID 124771522
(1S,2R,6S,7S,8R,12S)-10-(4-methoxyphenyl)-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 51666075
(1R,2S,6R,7S,8S,12R)-10-(4-methoxyphenyl)-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124771280
(1S,2R,6S,7S,8S,12S)-10-(2,6-dimethylphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 11898709
(1R,2R,6R,7S,8S,12R)-10-(4-acetylphenyl)-5-(4-chlorophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124828327

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,2R,6S,7S,8S,12S)-5-(4-methoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate?
The IUPAC name of [4-[(1S,2R,6S,7S,8S,12S)-5-(4-methoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate (CID 51666111) is [4-[(1S,2R,6S,7S,8S,12S)-5-(4-methoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate.
What is the SMILES notation for [4-[(1S,2R,6S,7S,8S,12S)-5-(4-methoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate?
The canonical SMILES for [4-[(1S,2R,6S,7S,8S,12S)-5-(4-methoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate is COc1ccc(C2=NO[C@@H]3[C@H]4C[C@@H]([C@@H]23)[C@@H]2C(=O)N(c3ccc(OC(C)=O)cc3)C(=O)[C@@H]42)cc1.
What is the InChIKey of [4-[(1S,2R,6S,7S,8S,12S)-5-(4-methoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate?
The InChIKey is ZGOYGPMYIGGZBU-ZFBQMQJZSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-12(28)32-16-9-5-14(6-10-16)27-24(29)19-17-11-18(20(19)25(27)30)23-21(17)22(26-33-23)13-3-7-15(31-2)8-4-13/h3-10,17-21,23H,11H2,1-2H3/t17-,18+,19+,20+,21+,23-/m1/s1.
What are the key properties of [4-[(1S,2R,6S,7S,8S,12S)-5-(4-methoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate?
[4-[(1S,2R,6S,7S,8S,12S)-5-(4-methoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate has a molecular weight of 446.46 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,2R,6S,7S,8S,12S)-5-(4-methoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate is sourced from PubChem (CID 51666111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).