9,15-dioxo-11,13-diphenyl-16-oxa-8,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,13,17-heptaene-14-carbonitrile

C28H15N3O3 — CID 11201537

IUPAC9,15-dioxo-11,13-diphenyl-16-oxa-8,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,13,17-heptaene-14-carbonitrile
SMILESN#Cc1c(-c2ccccc2)c2c(-c3ccccc3)c3c(=O)[nH]c4ccccc4c3nc2oc1=O
InChIInChI=1S/C28H15N3O3/c29-15-19-21(16-9-3-1-4-10-16)23-22(17-11-5-2-6-12-17)24-25(31-27(23)34-28(19)33)18-13-7-8-14-20(18)30-26(24)32/h1-14H,(H,30,32)
InChIKeySQCIZQSTPXAPNX-UHFFFAOYSA-N
MW441.45 g/mol
LogP5.39
Rot. Bonds2

About 9,15-dioxo-11,13-diphenyl-16-oxa-8,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,13,17-heptaene-14-carbonitrile

9,15-dioxo-11,13-diphenyl-16-oxa-8,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,13,17-heptaene-14-carbonitrile (PubChem CID 11201537) has the molecular formula C28H15N3O3 and a molecular weight of 441.45 g/mol. Its IUPAC name is 9,15-dioxo-11,13-diphenyl-16-oxa-8,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,13,17-heptaene-14-carbonitrile.

Molecular Properties

Compound Name9,15-dioxo-11,13-diphenyl-16-oxa-8,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,13,17-heptaene-14-carbonitrile
PubChem CID11201537
Molecular FormulaC28H15N3O3
Molecular Weight441.45 g/mol
Exact Mass441.11
IUPAC Name9,15-dioxo-11,13-diphenyl-16-oxa-8,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,13,17-heptaene-14-carbonitrile
SMILESN#Cc1c(-c2ccccc2)c2c(-c3ccccc3)c3c(=O)[nH]c4ccccc4c3nc2oc1=O
InChIInChI=1S/C28H15N3O3/c29-15-19-21(16-9-3-1-4-10-16)23-22(17-11-5-2-6-12-17)24-25(31-27(23)34-28(19)33)18-13-7-8-14-20(18)30-26(24)32/h1-14H,(H,30,32)
InChIKeySQCIZQSTPXAPNX-UHFFFAOYSA-N
XLogP5.39
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9,15-dioxo-11,13-diphenyl-16-oxa-8,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,13,17-heptaene-14-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,15-dioxo-11,13-diphenyl-16-oxa-8,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,13,17-heptaene-14-carbonitrile?
The IUPAC name of 9,15-dioxo-11,13-diphenyl-16-oxa-8,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,13,17-heptaene-14-carbonitrile (CID 11201537) is 9,15-dioxo-11,13-diphenyl-16-oxa-8,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,13,17-heptaene-14-carbonitrile.
What is the SMILES notation for 9,15-dioxo-11,13-diphenyl-16-oxa-8,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,13,17-heptaene-14-carbonitrile?
The canonical SMILES for 9,15-dioxo-11,13-diphenyl-16-oxa-8,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,13,17-heptaene-14-carbonitrile is N#Cc1c(-c2ccccc2)c2c(-c3ccccc3)c3c(=O)[nH]c4ccccc4c3nc2oc1=O.
What is the InChIKey of 9,15-dioxo-11,13-diphenyl-16-oxa-8,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,13,17-heptaene-14-carbonitrile?
The InChIKey is SQCIZQSTPXAPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15N3O3/c29-15-19-21(16-9-3-1-4-10-16)23-22(17-11-5-2-6-12-17)24-25(31-27(23)34-28(19)33)18-13-7-8-14-20(18)30-26(24)32/h1-14H,(H,30,32).
What are the key properties of 9,15-dioxo-11,13-diphenyl-16-oxa-8,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,13,17-heptaene-14-carbonitrile?
9,15-dioxo-11,13-diphenyl-16-oxa-8,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,13,17-heptaene-14-carbonitrile has a molecular weight of 441.45 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,15-dioxo-11,13-diphenyl-16-oxa-8,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,13,17-heptaene-14-carbonitrile is sourced from PubChem (CID 11201537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).