9,15-difluoro-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C20H11F2N — CID 170904968

IUPAC9,15-difluoro-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESFc1cc2[nH]c3cc(F)c4ccccc4c3c2c2ccccc12
InChIInChI=1S/C20H11F2N/c21-15-9-17-19(13-7-3-1-5-11(13)15)20-14-8-4-2-6-12(14)16(22)10-18(20)23-17/h1-10,23H
InChIKeyUQLZDTDIMQSWSG-UHFFFAOYSA-N
MW303.31 g/mol
LogP5.91
Rot. Bonds

About 9,15-difluoro-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

9,15-difluoro-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 170904968) has the molecular formula C20H11F2N and a molecular weight of 303.31 g/mol. Its IUPAC name is 9,15-difluoro-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name9,15-difluoro-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID170904968
Molecular FormulaC20H11F2N
Molecular Weight303.31 g/mol
Exact Mass303.09
IUPAC Name9,15-difluoro-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESFc1cc2[nH]c3cc(F)c4ccccc4c3c2c2ccccc12
InChIInChI=1S/C20H11F2N/c21-15-9-17-19(13-7-3-1-5-11(13)15)20-14-8-4-2-6-12(14)16(22)10-18(20)23-17/h1-10,23H
InChIKeyUQLZDTDIMQSWSG-UHFFFAOYSA-N
XLogP5.91
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.31
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Analyze 9,15-difluoro-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,15-difluoro-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 9,15-difluoro-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 170904968) is 9,15-difluoro-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 9,15-difluoro-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 9,15-difluoro-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is Fc1cc2[nH]c3cc(F)c4ccccc4c3c2c2ccccc12.
What is the InChIKey of 9,15-difluoro-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is UQLZDTDIMQSWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F2N/c21-15-9-17-19(13-7-3-1-5-11(13)15)20-14-8-4-2-6-12(14)16(22)10-18(20)23-17/h1-10,23H.
What are the key properties of 9,15-difluoro-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
9,15-difluoro-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 303.31 g/mol, XLogP of 5.91, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,15-difluoro-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 170904968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).