11-(4-methoxyphenyl)-18-oxa-3,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,8,12(17),15-heptaen-13-one

C21H15N3O3 — CID 50908606

IUPAC11-(4-methoxyphenyl)-18-oxa-3,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,8,12(17),15-heptaen-13-one
SMILESCOc1ccc(C2c3ccc4cccnc4c3Oc3nc[nH]c(=O)c32)cc1
InChIInChI=1S/C21H15N3O3/c1-26-14-7-4-12(5-8-14)16-15-9-6-13-3-2-10-22-18(13)19(15)27-21-17(16)20(25)23-11-24-21/h2-11,16H,1H3,(H,23,24,25)
InChIKeyDELFJIGJMVFNIG-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.61
Rot. Bonds2

About 11-(4-methoxyphenyl)-18-oxa-3,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,8,12(17),15-heptaen-13-one

11-(4-methoxyphenyl)-18-oxa-3,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,8,12(17),15-heptaen-13-one (PubChem CID 50908606) has the molecular formula C21H15N3O3 and a molecular weight of 357.37 g/mol. Its IUPAC name is 11-(4-methoxyphenyl)-18-oxa-3,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,8,12(17),15-heptaen-13-one.

Molecular Properties

Compound Name11-(4-methoxyphenyl)-18-oxa-3,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,8,12(17),15-heptaen-13-one
PubChem CID50908606
Molecular FormulaC21H15N3O3
Molecular Weight357.37 g/mol
Exact Mass357.11
IUPAC Name11-(4-methoxyphenyl)-18-oxa-3,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,8,12(17),15-heptaen-13-one
SMILESCOc1ccc(C2c3ccc4cccnc4c3Oc3nc[nH]c(=O)c32)cc1
InChIInChI=1S/C21H15N3O3/c1-26-14-7-4-12(5-8-14)16-15-9-6-13-3-2-10-22-18(13)19(15)27-21-17(16)20(25)23-11-24-21/h2-11,16H,1H3,(H,23,24,25)
InChIKeyDELFJIGJMVFNIG-UHFFFAOYSA-N
XLogP3.61
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-(4-methoxyphenyl)-18-oxa-3,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,8,12(17),15-heptaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-methoxyphenyl)-18-oxa-3,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,8,12(17),15-heptaen-13-one?
The IUPAC name of 11-(4-methoxyphenyl)-18-oxa-3,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,8,12(17),15-heptaen-13-one (CID 50908606) is 11-(4-methoxyphenyl)-18-oxa-3,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,8,12(17),15-heptaen-13-one.
What is the SMILES notation for 11-(4-methoxyphenyl)-18-oxa-3,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,8,12(17),15-heptaen-13-one?
The canonical SMILES for 11-(4-methoxyphenyl)-18-oxa-3,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,8,12(17),15-heptaen-13-one is COc1ccc(C2c3ccc4cccnc4c3Oc3nc[nH]c(=O)c32)cc1.
What is the InChIKey of 11-(4-methoxyphenyl)-18-oxa-3,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,8,12(17),15-heptaen-13-one?
The InChIKey is DELFJIGJMVFNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3/c1-26-14-7-4-12(5-8-14)16-15-9-6-13-3-2-10-22-18(13)19(15)27-21-17(16)20(25)23-11-24-21/h2-11,16H,1H3,(H,23,24,25).
What are the key properties of 11-(4-methoxyphenyl)-18-oxa-3,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,8,12(17),15-heptaen-13-one?
11-(4-methoxyphenyl)-18-oxa-3,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,8,12(17),15-heptaen-13-one has a molecular weight of 357.37 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methoxyphenyl)-18-oxa-3,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,8,12(17),15-heptaen-13-one is sourced from PubChem (CID 50908606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).