6-phenyl-4-pyridin-2-yl-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-one

C27H16N2O2 — CID 15472017

IUPAC6-phenyl-4-pyridin-2-yl-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-one
SMILESO=c1oc2ccc3ccccc3c2c2cc(-c3ccccn3)nc(-c3ccccc3)c12
InChIInChI=1S/C27H16N2O2/c30-27-25-20(24-19-11-5-4-8-17(19)13-14-23(24)31-27)16-22(21-12-6-7-15-28-21)29-26(25)18-9-2-1-3-10-18/h1-16H
InChIKeyHIBPPCXZTAMWBG-UHFFFAOYSA-N
MW400.44 g/mol
LogP6.22
Rot. Bonds2

About 6-phenyl-4-pyridin-2-yl-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-one

6-phenyl-4-pyridin-2-yl-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-one (PubChem CID 15472017) has the molecular formula C27H16N2O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 6-phenyl-4-pyridin-2-yl-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-one.

Molecular Properties

Compound Name6-phenyl-4-pyridin-2-yl-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-one
PubChem CID15472017
Molecular FormulaC27H16N2O2
Molecular Weight400.44 g/mol
Exact Mass400.12
IUPAC Name6-phenyl-4-pyridin-2-yl-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-one
SMILESO=c1oc2ccc3ccccc3c2c2cc(-c3ccccn3)nc(-c3ccccc3)c12
InChIInChI=1S/C27H16N2O2/c30-27-25-20(24-19-11-5-4-8-17(19)13-14-23(24)31-27)16-22(21-12-6-7-15-28-21)29-26(25)18-9-2-1-3-10-18/h1-16H
InChIKeyHIBPPCXZTAMWBG-UHFFFAOYSA-N
XLogP6.22
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.44
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-phenyl-4-pyridin-2-yl-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-one with MolForge

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Related Compounds

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CID 165413027
11-[4-(4-Phenylpiperazin-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168272967
11-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168273209
11-[3-[4-(2-Fluorophenyl)piperazin-1-yl]propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168283865
11-[3-(4-Phenylpiperazin-1-yl)propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
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4-(2-(Piperidin-1-yl)ethoxy)-7H-dibenzo[de,h]quinolin-7-one
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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-4-pyridin-2-yl-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-one?
The IUPAC name of 6-phenyl-4-pyridin-2-yl-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-one (CID 15472017) is 6-phenyl-4-pyridin-2-yl-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-one.
What is the SMILES notation for 6-phenyl-4-pyridin-2-yl-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-one?
The canonical SMILES for 6-phenyl-4-pyridin-2-yl-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-one is O=c1oc2ccc3ccccc3c2c2cc(-c3ccccn3)nc(-c3ccccc3)c12.
What is the InChIKey of 6-phenyl-4-pyridin-2-yl-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-one?
The InChIKey is HIBPPCXZTAMWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N2O2/c30-27-25-20(24-19-11-5-4-8-17(19)13-14-23(24)31-27)16-22(21-12-6-7-15-28-21)29-26(25)18-9-2-1-3-10-18/h1-16H.
What are the key properties of 6-phenyl-4-pyridin-2-yl-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-one?
6-phenyl-4-pyridin-2-yl-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-one has a molecular weight of 400.44 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-4-pyridin-2-yl-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-one is sourced from PubChem (CID 15472017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).