9-(4-fluorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene

C26H18FNO — CID 139216857

IUPAC9-(4-fluorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene
SMILESFc1ccc(-c2nc3ccc4cc5ccccc5cc4c3c3c2COCC3)cc1
InChIInChI=1S/C26H18FNO/c27-20-8-5-16(6-9-20)26-23-15-29-12-11-21(23)25-22-14-18-4-2-1-3-17(18)13-19(22)7-10-24(25)28-26/h1-10,13-14H,11-12,15H2
InChIKeyKCYNKSATFWYLHZ-UHFFFAOYSA-N
MW379.43 g/mol
LogP6.42
Rot. Bonds1

About 9-(4-fluorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene

9-(4-fluorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene (PubChem CID 139216857) has the molecular formula C26H18FNO and a molecular weight of 379.43 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene.

Molecular Properties

Compound Name9-(4-fluorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene
PubChem CID139216857
Molecular FormulaC26H18FNO
Molecular Weight379.43 g/mol
Exact Mass379.14
IUPAC Name9-(4-fluorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene
SMILESFc1ccc(-c2nc3ccc4cc5ccccc5cc4c3c3c2COCC3)cc1
InChIInChI=1S/C26H18FNO/c27-20-8-5-16(6-9-20)26-23-15-29-12-11-21(23)25-22-14-18-4-2-1-3-17(18)13-19(22)7-10-24(25)28-26/h1-10,13-14H,11-12,15H2
InChIKeyKCYNKSATFWYLHZ-UHFFFAOYSA-N
XLogP6.42
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.43
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene?
The IUPAC name of 9-(4-fluorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene (CID 139216857) is 9-(4-fluorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene.
What is the SMILES notation for 9-(4-fluorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene?
The canonical SMILES for 9-(4-fluorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene is Fc1ccc(-c2nc3ccc4cc5ccccc5cc4c3c3c2COCC3)cc1.
What is the InChIKey of 9-(4-fluorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene?
The InChIKey is KCYNKSATFWYLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FNO/c27-20-8-5-16(6-9-20)26-23-15-29-12-11-21(23)25-22-14-18-4-2-1-3-17(18)13-19(22)7-10-24(25)28-26/h1-10,13-14H,11-12,15H2.
What are the key properties of 9-(4-fluorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene?
9-(4-fluorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene has a molecular weight of 379.43 g/mol, XLogP of 6.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene is sourced from PubChem (CID 139216857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).