16-(3,4,5-trimethoxyphenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one

C22H20N2O5 — CID 18549655

IUPAC16-(3,4,5-trimethoxyphenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one
SMILESCOc1cc(C2C3=C(COC3=O)Nc3ccc4cc[nH]c4c32)cc(OC)c1OC
InChIInChI=1S/C22H20N2O5/c1-26-15-8-12(9-16(27-2)21(15)28-3)17-18-13(5-4-11-6-7-23-20(11)18)24-14-10-29-22(25)19(14)17/h4-9,17,23-24H,10H2,1-3H3
InChIKeyRCJSMZFELYDCSE-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.56
Rot. Bonds4

About 16-(3,4,5-trimethoxyphenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one

16-(3,4,5-trimethoxyphenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one (PubChem CID 18549655) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is 16-(3,4,5-trimethoxyphenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one.

Molecular Properties

Compound Name16-(3,4,5-trimethoxyphenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one
PubChem CID18549655
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name16-(3,4,5-trimethoxyphenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one
SMILESCOc1cc(C2C3=C(COC3=O)Nc3ccc4cc[nH]c4c32)cc(OC)c1OC
InChIInChI=1S/C22H20N2O5/c1-26-15-8-12(9-16(27-2)21(15)28-3)17-18-13(5-4-11-6-7-23-20(11)18)24-14-10-29-22(25)19(14)17/h4-9,17,23-24H,10H2,1-3H3
InChIKeyRCJSMZFELYDCSE-UHFFFAOYSA-N
XLogP3.56
TPSA81.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 16-(3,4,5-trimethoxyphenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one with MolForge

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Related Compounds

1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 3-(1H-indol-3-yl)-propyl ester
CID 44365271
2-((2-(3,4-Dimethoxyphenyl)ethyl)amino)-2-oxoethyl 1H-indole-3-acetate
CID 7960323
5-(1H-indol-3-yl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazin-2-one
CID 118723185
3-(1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
CID 11530963
3-(5-methoxyindole-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2,5-dione
CID 11575072
4-(1H-Indol-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,5-dihydro-2H-pyrrole-2-one
CID 24894117
3-(5-Fluoro-1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2,5-dione
CID 46231219
3-(1H-pyrrolo[3,2-c]pyridin-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
CID 53244399
16-(4-Fluoro-3-methoxyphenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one
CID 54580504
16-(3-Hydroxy-4-methoxyphenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one
CID 54585421
16-(2-Fluoro-4-methoxyphenyl)-4-methyl-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one
CID 54587397
(E)-3-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 127049385

Frequently Asked Questions

What is the IUPAC name of 16-(3,4,5-trimethoxyphenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one?
The IUPAC name of 16-(3,4,5-trimethoxyphenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one (CID 18549655) is 16-(3,4,5-trimethoxyphenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one.
What is the SMILES notation for 16-(3,4,5-trimethoxyphenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one?
The canonical SMILES for 16-(3,4,5-trimethoxyphenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one is COc1cc(C2C3=C(COC3=O)Nc3ccc4cc[nH]c4c32)cc(OC)c1OC.
What is the InChIKey of 16-(3,4,5-trimethoxyphenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one?
The InChIKey is RCJSMZFELYDCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-26-15-8-12(9-16(27-2)21(15)28-3)17-18-13(5-4-11-6-7-23-20(11)18)24-14-10-29-22(25)19(14)17/h4-9,17,23-24H,10H2,1-3H3.
What are the key properties of 16-(3,4,5-trimethoxyphenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one?
16-(3,4,5-trimethoxyphenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one has a molecular weight of 392.41 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(3,4,5-trimethoxyphenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one is sourced from PubChem (CID 18549655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).