11-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H22N2O5 — CID 78593134

IUPAC11-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1cc(=O)oc2cc(OCC(=O)N3CC4CC(C3)c3cccc(=O)n3C4)ccc12
InChIInChI=1S/C23H22N2O5/c1-14-7-23(28)30-20-9-17(5-6-18(14)20)29-13-22(27)24-10-15-8-16(12-24)19-3-2-4-21(26)25(19)11-15/h2-7,9,15-16H,8,10-13H2,1H3
InChIKeyGWOJMIRTAFCVOI-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.29
Rot. Bonds3

About 11-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 78593134) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 11-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID78593134
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name11-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1cc(=O)oc2cc(OCC(=O)N3CC4CC(C3)c3cccc(=O)n3C4)ccc12
InChIInChI=1S/C23H22N2O5/c1-14-7-23(28)30-20-9-17(5-6-18(14)20)29-13-22(27)24-10-15-8-16(12-24)19-3-2-4-21(26)25(19)11-15/h2-7,9,15-16H,8,10-13H2,1H3
InChIKeyGWOJMIRTAFCVOI-UHFFFAOYSA-N
XLogP2.29
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,9S)-11-[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162980635
11-[2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78593176
11-[2-(4-oxo-3-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162915727
(1S,9R)-11-[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 8016009
(1S,9S)-5-nitro-11-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 125429405
(1S,9S)-11-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163050969
5-[hydroxy(oxido)amino]-11-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163153536
(1S,9S)-11-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163087820
11-[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78593121
5-nitro-11-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171152714
7-[2-[(3aR,9bR)-4-acetyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 97448938
16,17-dimethoxy-4-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethoxy]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one
CID 135638029

Frequently Asked Questions

What is the IUPAC name of 11-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 78593134) is 11-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1cc(=O)oc2cc(OCC(=O)N3CC4CC(C3)c3cccc(=O)n3C4)ccc12.
What is the InChIKey of 11-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is GWOJMIRTAFCVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-14-7-23(28)30-20-9-17(5-6-18(14)20)29-13-22(27)24-10-15-8-16(12-24)19-3-2-4-21(26)25(19)11-15/h2-7,9,15-16H,8,10-13H2,1H3.
What are the key properties of 11-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 406.44 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 78593134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).