11-pyridin-4-yl-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-one

C25H14N2O — CID 592138

IUPAC11-pyridin-4-yl-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-one
SMILESO=C1c2ccccc2-c2c(-c3ccncc3)nc3ccc4ccccc4c3c21
InChIInChI=1S/C25H14N2O/c28-25-19-8-4-3-7-18(19)22-23(25)21-17-6-2-1-5-15(17)9-10-20(21)27-24(22)16-11-13-26-14-12-16/h1-14H
InChIKeyLUPHXAIPGPEVHG-UHFFFAOYSA-N
MW358.40 g/mol
LogP5.66
Rot. Bonds1

About 11-pyridin-4-yl-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-one

11-pyridin-4-yl-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-one (PubChem CID 592138) has the molecular formula C25H14N2O and a molecular weight of 358.40 g/mol. Its IUPAC name is 11-pyridin-4-yl-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-one.

Molecular Properties

Compound Name11-pyridin-4-yl-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-one
PubChem CID592138
Molecular FormulaC25H14N2O
Molecular Weight358.40 g/mol
Exact Mass358.11
IUPAC Name11-pyridin-4-yl-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-one
SMILESO=C1c2ccccc2-c2c(-c3ccncc3)nc3ccc4ccccc4c3c21
InChIInChI=1S/C25H14N2O/c28-25-19-8-4-3-7-18(19)22-23(25)21-17-6-2-1-5-15(17)9-10-20(21)27-24(22)16-11-13-26-14-12-16/h1-14H
InChIKeyLUPHXAIPGPEVHG-UHFFFAOYSA-N
XLogP5.66
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.40
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-pyridin-4-yl-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-pyridin-4-yl-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-one?
The IUPAC name of 11-pyridin-4-yl-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-one (CID 592138) is 11-pyridin-4-yl-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-one.
What is the SMILES notation for 11-pyridin-4-yl-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-one?
The canonical SMILES for 11-pyridin-4-yl-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-one is O=C1c2ccccc2-c2c(-c3ccncc3)nc3ccc4ccccc4c3c21.
What is the InChIKey of 11-pyridin-4-yl-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-one?
The InChIKey is LUPHXAIPGPEVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14N2O/c28-25-19-8-4-3-7-18(19)22-23(25)21-17-6-2-1-5-15(17)9-10-20(21)27-24(22)16-11-13-26-14-12-16/h1-14H.
What are the key properties of 11-pyridin-4-yl-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-one?
11-pyridin-4-yl-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-one has a molecular weight of 358.40 g/mol, XLogP of 5.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-pyridin-4-yl-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-one is sourced from PubChem (CID 592138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).