16-fluoro-18-methoxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

C21H13FO — CID 134938970

IUPAC16-fluoro-18-methoxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
SMILESCOc1cc(F)c2c(c1)-c1c-2c2ccccc2c2ccccc12
InChIInChI=1S/C21H13FO/c1-23-12-10-17-19-15-8-4-2-6-13(15)14-7-3-5-9-16(14)21(19)20(17)18(22)11-12/h2-11H,1H3
InChIKeyDPSHFXITRIBFLK-UHFFFAOYSA-N
MW300.33 g/mol
LogP5.79
Rot. Bonds1

About 16-fluoro-18-methoxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

16-fluoro-18-methoxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 134938970) has the molecular formula C21H13FO and a molecular weight of 300.33 g/mol. Its IUPAC name is 16-fluoro-18-methoxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name16-fluoro-18-methoxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
PubChem CID134938970
Molecular FormulaC21H13FO
Molecular Weight300.33 g/mol
Exact Mass300.10
IUPAC Name16-fluoro-18-methoxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
SMILESCOc1cc(F)c2c(c1)-c1c-2c2ccccc2c2ccccc12
InChIInChI=1S/C21H13FO/c1-23-12-10-17-19-15-8-4-2-6-13(15)14-7-3-5-9-16(14)21(19)20(17)18(22)11-12/h2-11H,1H3
InChIKeyDPSHFXITRIBFLK-UHFFFAOYSA-N
XLogP5.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.33
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 16-fluoro-18-methoxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The IUPAC name of 16-fluoro-18-methoxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (CID 134938970) is 16-fluoro-18-methoxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.
What is the SMILES notation for 16-fluoro-18-methoxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The canonical SMILES for 16-fluoro-18-methoxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is COc1cc(F)c2c(c1)-c1c-2c2ccccc2c2ccccc12.
What is the InChIKey of 16-fluoro-18-methoxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The InChIKey is DPSHFXITRIBFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FO/c1-23-12-10-17-19-15-8-4-2-6-13(15)14-7-3-5-9-16(14)21(19)20(17)18(22)11-12/h2-11H,1H3.
What are the key properties of 16-fluoro-18-methoxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
16-fluoro-18-methoxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 300.33 g/mol, XLogP of 5.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-fluoro-18-methoxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 134938970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).