(1S,10S,11S)-11-methyl-13-(4-methylphenyl)-3-oxa-13-azatetracyclo[8.4.0.01,11.04,9]tetradeca-4,6,8-triene-2,12,14-trione

C20H15NO4 — CID 11551711

IUPAC(1S,10S,11S)-11-methyl-13-(4-methylphenyl)-3-oxa-13-azatetracyclo[8.4.0.01,11.04,9]tetradeca-4,6,8-triene-2,12,14-trione
SMILESCc1ccc(N2C(=O)[C@]34C(=O)Oc5ccccc5[C@H]3[C@]4(C)C2=O)cc1
InChIInChI=1S/C20H15NO4/c1-11-7-9-12(10-8-11)21-16(22)19(2)15-13-5-3-4-6-14(13)25-18(24)20(15,19)17(21)23/h3-10,15H,1-2H3/t15-,19+,20-/m0/s1
InChIKeyFGEMHFMOURFAGD-BEVDRBHNSA-N
MW333.34 g/mol
LogP2.58
Rot. Bonds1

About (1S,10S,11S)-11-methyl-13-(4-methylphenyl)-3-oxa-13-azatetracyclo[8.4.0.01,11.04,9]tetradeca-4,6,8-triene-2,12,14-trione

(1S,10S,11S)-11-methyl-13-(4-methylphenyl)-3-oxa-13-azatetracyclo[8.4.0.01,11.04,9]tetradeca-4,6,8-triene-2,12,14-trione (PubChem CID 11551711) has the molecular formula C20H15NO4 and a molecular weight of 333.34 g/mol. Its IUPAC name is (1S,10S,11S)-11-methyl-13-(4-methylphenyl)-3-oxa-13-azatetracyclo[8.4.0.01,11.04,9]tetradeca-4,6,8-triene-2,12,14-trione.

Molecular Properties

Compound Name(1S,10S,11S)-11-methyl-13-(4-methylphenyl)-3-oxa-13-azatetracyclo[8.4.0.01,11.04,9]tetradeca-4,6,8-triene-2,12,14-trione
PubChem CID11551711
Molecular FormulaC20H15NO4
Molecular Weight333.34 g/mol
Exact Mass333.10
IUPAC Name(1S,10S,11S)-11-methyl-13-(4-methylphenyl)-3-oxa-13-azatetracyclo[8.4.0.01,11.04,9]tetradeca-4,6,8-triene-2,12,14-trione
SMILESCc1ccc(N2C(=O)[C@]34C(=O)Oc5ccccc5[C@H]3[C@]4(C)C2=O)cc1
InChIInChI=1S/C20H15NO4/c1-11-7-9-12(10-8-11)21-16(22)19(2)15-13-5-3-4-6-14(13)25-18(24)20(15,19)17(21)23/h3-10,15H,1-2H3/t15-,19+,20-/m0/s1
InChIKeyFGEMHFMOURFAGD-BEVDRBHNSA-N
XLogP2.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1S,10S,11S)-13-benzyl-11-methyl-3-oxa-13-azatetracyclo[8.4.0.01,11.04,9]tetradeca-4,6,8-triene-2,12,14-trione
CID 11530066
(1S,10R,11S)-13-benzyl-11-methyl-3-oxa-13-azatetracyclo[8.4.0.01,11.04,9]tetradeca-4,6,8-triene-2,12,14-trione
CID 23267480
(1R,5R)-3-(4-methylphenyl)-1,6,6-triphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 98114210
1,5-dimethyl-3-(4-methylphenyl)-6-oxa-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 117061263
(3R)-3-(4-methylphenyl)-3H-1-benzofuran-2-one
CID 99644827
(1S,4aS,10bS)-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione
CID 11870161
(1R,4aS,10bS)-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione
CID 11865340
(15R,19S)-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1375546
2-(4-methylphenyl)-3aH-[1]benzofuro[3,2-d]isoindole-1,3-dione
CID 19808780
(1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-N-(4-methylphenyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 6559057
(1R,1aR,7bS)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 98358706
(1S,1aR,7bR)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 6546658

Frequently Asked Questions

What is the IUPAC name of (1S,10S,11S)-11-methyl-13-(4-methylphenyl)-3-oxa-13-azatetracyclo[8.4.0.01,11.04,9]tetradeca-4,6,8-triene-2,12,14-trione?
The IUPAC name of (1S,10S,11S)-11-methyl-13-(4-methylphenyl)-3-oxa-13-azatetracyclo[8.4.0.01,11.04,9]tetradeca-4,6,8-triene-2,12,14-trione (CID 11551711) is (1S,10S,11S)-11-methyl-13-(4-methylphenyl)-3-oxa-13-azatetracyclo[8.4.0.01,11.04,9]tetradeca-4,6,8-triene-2,12,14-trione.
What is the SMILES notation for (1S,10S,11S)-11-methyl-13-(4-methylphenyl)-3-oxa-13-azatetracyclo[8.4.0.01,11.04,9]tetradeca-4,6,8-triene-2,12,14-trione?
The canonical SMILES for (1S,10S,11S)-11-methyl-13-(4-methylphenyl)-3-oxa-13-azatetracyclo[8.4.0.01,11.04,9]tetradeca-4,6,8-triene-2,12,14-trione is Cc1ccc(N2C(=O)[C@]34C(=O)Oc5ccccc5[C@H]3[C@]4(C)C2=O)cc1.
What is the InChIKey of (1S,10S,11S)-11-methyl-13-(4-methylphenyl)-3-oxa-13-azatetracyclo[8.4.0.01,11.04,9]tetradeca-4,6,8-triene-2,12,14-trione?
The InChIKey is FGEMHFMOURFAGD-BEVDRBHNSA-N. The full InChI is InChI=1S/C20H15NO4/c1-11-7-9-12(10-8-11)21-16(22)19(2)15-13-5-3-4-6-14(13)25-18(24)20(15,19)17(21)23/h3-10,15H,1-2H3/t15-,19+,20-/m0/s1.
What are the key properties of (1S,10S,11S)-11-methyl-13-(4-methylphenyl)-3-oxa-13-azatetracyclo[8.4.0.01,11.04,9]tetradeca-4,6,8-triene-2,12,14-trione?
(1S,10S,11S)-11-methyl-13-(4-methylphenyl)-3-oxa-13-azatetracyclo[8.4.0.01,11.04,9]tetradeca-4,6,8-triene-2,12,14-trione has a molecular weight of 333.34 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,11S)-11-methyl-13-(4-methylphenyl)-3-oxa-13-azatetracyclo[8.4.0.01,11.04,9]tetradeca-4,6,8-triene-2,12,14-trione is sourced from PubChem (CID 11551711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).