(1S,8S,9S,13R)-11-(4-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione

C21H17NO4 — CID 98244848

IUPAC(1S,8S,9S,13R)-11-(4-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C(=O)C[C@@H]3c3ccccc32)cc1
InChIInChI=1S/C21H17NO4/c1-26-12-8-6-11(7-9-12)22-20(24)18-15-10-16(23)17(19(18)21(22)25)14-5-3-2-4-13(14)15/h2-9,15,17-19H,10H2,1H3/t15-,17+,18+,19-/m1/s1
InChIKeyDODZACSBQUZIMD-XGXHKWSGSA-N
MW347.37 g/mol
LogP2.65
Rot. Bonds2

About (1S,8S,9S,13R)-11-(4-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione

(1S,8S,9S,13R)-11-(4-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione (PubChem CID 98244848) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is (1S,8S,9S,13R)-11-(4-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione.

Molecular Properties

Compound Name(1S,8S,9S,13R)-11-(4-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
PubChem CID98244848
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name(1S,8S,9S,13R)-11-(4-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C(=O)C[C@@H]3c3ccccc32)cc1
InChIInChI=1S/C21H17NO4/c1-26-12-8-6-11(7-9-12)22-20(24)18-15-10-16(23)17(19(18)21(22)25)14-5-3-2-4-13(14)15/h2-9,15,17-19H,10H2,1H3/t15-,17+,18+,19-/m1/s1
InChIKeyDODZACSBQUZIMD-XGXHKWSGSA-N
XLogP2.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,8S,9S,13R)-11-(4-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione with MolForge

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Related Compounds

(1S,8R,9R,13S)-11-(4-ethoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 11892086
(1S,8R,9S,13R)-11-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 7367675
17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3097565
(1R,8R,9S,13R)-11-(2,5-dimethoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 124775735
(1S,8R,9R,13R)-11-(4-fluorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 11900549
(1R,8R,9S,13R)-11-(4-bromophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 124792843
11-(4-acetylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 51064273
(15S,19R)-17-[4-(4-methoxyphenoxy)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1218205
(1S,8R,9S,13S)-11-(3,4-dimethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 6582131
(1R,8S,9R,13S)-11-(3,4-dimethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 21311324
17-(4-methoxyphenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 71675518
(1R,8R,9S,13S)-11-pyridin-3-yl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 124723609

Frequently Asked Questions

What is the IUPAC name of (1S,8S,9S,13R)-11-(4-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The IUPAC name of (1S,8S,9S,13R)-11-(4-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione (CID 98244848) is (1S,8S,9S,13R)-11-(4-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione.
What is the SMILES notation for (1S,8S,9S,13R)-11-(4-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The canonical SMILES for (1S,8S,9S,13R)-11-(4-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione is COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C(=O)C[C@@H]3c3ccccc32)cc1.
What is the InChIKey of (1S,8S,9S,13R)-11-(4-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The InChIKey is DODZACSBQUZIMD-XGXHKWSGSA-N. The full InChI is InChI=1S/C21H17NO4/c1-26-12-8-6-11(7-9-12)22-20(24)18-15-10-16(23)17(19(18)21(22)25)14-5-3-2-4-13(14)15/h2-9,15,17-19H,10H2,1H3/t15-,17+,18+,19-/m1/s1.
What are the key properties of (1S,8S,9S,13R)-11-(4-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
(1S,8S,9S,13R)-11-(4-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione has a molecular weight of 347.37 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9S,13R)-11-(4-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione is sourced from PubChem (CID 98244848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).