12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-9-one

C20H11NO — CID 1210309

IUPAC12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-9-one
SMILESO=C1c2ccccc2-c2c1cnc1ccc3ccccc3c21
InChIInChI=1S/C20H11NO/c22-20-15-8-4-3-7-14(15)18-16(20)11-21-17-10-9-12-5-1-2-6-13(12)19(17)18/h1-11H
InChIKeyKICLECKCMIVAHU-UHFFFAOYSA-N
MW281.31 g/mol
LogP4.60
Rot. Bonds

About 12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-9-one

12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-9-one (PubChem CID 1210309) has the molecular formula C20H11NO and a molecular weight of 281.31 g/mol. Its IUPAC name is 12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-9-one.

Molecular Properties

Compound Name12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-9-one
PubChem CID1210309
Molecular FormulaC20H11NO
Molecular Weight281.31 g/mol
Exact Mass281.08
IUPAC Name12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-9-one
SMILESO=C1c2ccccc2-c2c1cnc1ccc3ccccc3c21
InChIInChI=1S/C20H11NO/c22-20-15-8-4-3-7-14(15)18-16(20)11-21-17-10-9-12-5-1-2-6-13(12)19(17)18/h1-11H
InChIKeyKICLECKCMIVAHU-UHFFFAOYSA-N
XLogP4.60
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-9-one?
The IUPAC name of 12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-9-one (CID 1210309) is 12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-9-one.
What is the SMILES notation for 12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-9-one?
The canonical SMILES for 12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-9-one is O=C1c2ccccc2-c2c1cnc1ccc3ccccc3c21.
What is the InChIKey of 12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-9-one?
The InChIKey is KICLECKCMIVAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11NO/c22-20-15-8-4-3-7-14(15)18-16(20)11-21-17-10-9-12-5-1-2-6-13(12)19(17)18/h1-11H.
What are the key properties of 12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-9-one?
12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-9-one has a molecular weight of 281.31 g/mol, XLogP of 4.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-9-one is sourced from PubChem (CID 1210309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).