10-(3,4,5-trimethoxyphenyl)-13-oxa-5,16-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-12-one

C22H20N2O5 — CID 53308987

IUPAC10-(3,4,5-trimethoxyphenyl)-13-oxa-5,16-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-12-one
SMILESCOc1cc(C2C3=C(COC3=O)Nc3c2ccc2[nH]ccc32)cc(OC)c1OC
InChIInChI=1S/C22H20N2O5/c1-26-16-8-11(9-17(27-2)21(16)28-3)18-13-4-5-14-12(6-7-23-14)20(13)24-15-10-29-22(25)19(15)18/h4-9,18,23-24H,10H2,1-3H3
InChIKeyYGICIKUJEGOCLD-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.56
Rot. Bonds4

About 10-(3,4,5-trimethoxyphenyl)-13-oxa-5,16-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-12-one

10-(3,4,5-trimethoxyphenyl)-13-oxa-5,16-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-12-one (PubChem CID 53308987) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is 10-(3,4,5-trimethoxyphenyl)-13-oxa-5,16-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-12-one.

Molecular Properties

Compound Name10-(3,4,5-trimethoxyphenyl)-13-oxa-5,16-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-12-one
PubChem CID53308987
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name10-(3,4,5-trimethoxyphenyl)-13-oxa-5,16-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-12-one
SMILESCOc1cc(C2C3=C(COC3=O)Nc3c2ccc2[nH]ccc32)cc(OC)c1OC
InChIInChI=1S/C22H20N2O5/c1-26-16-8-11(9-17(27-2)21(16)28-3)18-13-4-5-14-12(6-7-23-14)20(13)24-15-10-29-22(25)19(15)18/h4-9,18,23-24H,10H2,1-3H3
InChIKeyYGICIKUJEGOCLD-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 10-(3,4,5-trimethoxyphenyl)-13-oxa-5,16-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(3,4,5-trimethoxyphenyl)-13-oxa-5,16-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-12-one?
The IUPAC name of 10-(3,4,5-trimethoxyphenyl)-13-oxa-5,16-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-12-one (CID 53308987) is 10-(3,4,5-trimethoxyphenyl)-13-oxa-5,16-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-12-one.
What is the SMILES notation for 10-(3,4,5-trimethoxyphenyl)-13-oxa-5,16-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-12-one?
The canonical SMILES for 10-(3,4,5-trimethoxyphenyl)-13-oxa-5,16-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-12-one is COc1cc(C2C3=C(COC3=O)Nc3c2ccc2[nH]ccc32)cc(OC)c1OC.
What is the InChIKey of 10-(3,4,5-trimethoxyphenyl)-13-oxa-5,16-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-12-one?
The InChIKey is YGICIKUJEGOCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-26-16-8-11(9-17(27-2)21(16)28-3)18-13-4-5-14-12(6-7-23-14)20(13)24-15-10-29-22(25)19(15)18/h4-9,18,23-24H,10H2,1-3H3.
What are the key properties of 10-(3,4,5-trimethoxyphenyl)-13-oxa-5,16-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-12-one?
10-(3,4,5-trimethoxyphenyl)-13-oxa-5,16-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-12-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 10-(3,4,5-trimethoxyphenyl)-13-oxa-5,16-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-12-one is sourced from PubChem (CID 53308987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).