(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

C20H15NO4 — CID 23267480

IUPAC(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
SMILESC[C@@]12C(=O)N(Cc3ccccc3)C(=O)[C@@]13C(=O)Oc1ccccc1[C@@H]32
InChIInChI=1S/C20H15NO4/c1-19-15-13-9-5-6-10-14(13)25-18(24)20(15,19)17(23)21(16(19)22)11-12-7-3-2-4-8-12/h2-10,15H,11H2,1H3/t15-,19-,20+/m1/s1
InChIKeyRCOUFKADHXHADA-YSGRDPCXSA-N
MW333.34 g/mol
LogP2.26
Rot. Bonds2

About (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

(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 (PubChem CID 23267480) has the molecular formula C20H15NO4 and a molecular weight of 333.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23267480
Molecular FormulaC20H15NO4
Molecular Weight333.34 g/mol
Exact Mass333.10
IUPAC Name(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
SMILESC[C@@]12C(=O)N(Cc3ccccc3)C(=O)[C@@]13C(=O)Oc1ccccc1[C@@H]32
InChIInChI=1S/C20H15NO4/c1-19-15-13-9-5-6-10-14(13)25-18(24)20(15,19)17(23)21(16(19)22)11-12-7-3-2-4-8-12/h2-10,15H,11H2,1H3/t15-,19-,20+/m1/s1
InChIKeyRCOUFKADHXHADA-YSGRDPCXSA-N
XLogP2.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.26
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,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
(1S,1aR,7bR)-N-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 6558674
(4R)-1-benzyl-4-hydroxy-3,3-dimethylpyrrolidine-2,5-dione
CID 100953267
(3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 124910195
1-benzyl-3,3,4,4,5,5-hexafluoropiperidine-2,6-dione
CID 86616586
1-benzyl-3,4-bis(trimethylsilyl)pyrrolidine-2,5-dione
CID 10544651
(3aS,6aS)-5-benzyl-3a,6a-dimethyl-4,6-dihydrofuro[3,4-c]pyrrole-1,3-dione
CID 98080696
1-benzyl-3,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 86189185
21-benzyl-16,17,21-triazahexacyclo[6.6.5.315,19.02,7.09,14.015,19]docosa-2,4,6,9,11,13,16-heptaene-20,22-dione
CID 5138664
4-amino-2-benzyl-7-methylisoindole-1,3-dione
CID 176943897
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CID 82380265

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12C(=O)N(Cc3ccccc3)C(=O)[C@@]13C(=O)Oc1ccccc1[C@@H]32.
What is the InChIKey of (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?
The InChIKey is RCOUFKADHXHADA-YSGRDPCXSA-N. The full InChI is InChI=1S/C20H15NO4/c1-19-15-13-9-5-6-10-14(13)25-18(24)20(15,19)17(23)21(16(19)22)11-12-7-3-2-4-8-12/h2-10,15H,11H2,1H3/t15-,19-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 333.34 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23267480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).