11-phenyl-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

C20H13N3O2 — CID 14899422

IUPAC11-phenyl-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
SMILESO=c1[nH]cnc2c1C(c1ccccc1)c1ccc3cccnc3c1O2
InChIInChI=1S/C20H13N3O2/c24-19-16-15(12-5-2-1-3-6-12)14-9-8-13-7-4-10-21-17(13)18(14)25-20(16)23-11-22-19/h1-11,15H,(H,22,23,24)
InChIKeyUJJFIKALWCUMJE-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.60
Rot. Bonds1

About 11-phenyl-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-phenyl-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 14899422) has the molecular formula C20H13N3O2 and a molecular weight of 327.34 g/mol. Its IUPAC name is 11-phenyl-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-phenyl-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 CID14899422
Molecular FormulaC20H13N3O2
Molecular Weight327.34 g/mol
Exact Mass327.10
IUPAC Name11-phenyl-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
SMILESO=c1[nH]cnc2c1C(c1ccccc1)c1ccc3cccnc3c1O2
InChIInChI=1S/C20H13N3O2/c24-19-16-15(12-5-2-1-3-6-12)14-9-8-13-7-4-10-21-17(13)18(14)25-20(16)23-11-22-19/h1-11,15H,(H,22,23,24)
InChIKeyUJJFIKALWCUMJE-UHFFFAOYSA-N
XLogP3.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11-phenyl-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-phenyl-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-phenyl-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 14899422) is 11-phenyl-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-phenyl-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-phenyl-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 O=c1[nH]cnc2c1C(c1ccccc1)c1ccc3cccnc3c1O2.
What is the InChIKey of 11-phenyl-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 UJJFIKALWCUMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O2/c24-19-16-15(12-5-2-1-3-6-12)14-9-8-13-7-4-10-21-17(13)18(14)25-20(16)23-11-22-19/h1-11,15H,(H,22,23,24).
What are the key properties of 11-phenyl-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-phenyl-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 327.34 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-phenyl-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 14899422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).