6-fluoro-3,17-diazahexacyclo[17.2.1.02,18.03,16.04,9.010,15]docosa-2(18),4(9),5,7,10,12,14,16-octaene

C20H15FN2 — CID 118372406

IUPAC6-fluoro-3,17-diazahexacyclo[17.2.1.02,18.03,16.04,9.010,15]docosa-2(18),4(9),5,7,10,12,14,16-octaene
SMILESFc1ccc2c3ccccc3c3nc4c(n3c2c1)C1CCC4C1
InChIInChI=1S/C20H15FN2/c21-13-7-8-15-14-3-1-2-4-16(14)20-22-18-11-5-6-12(9-11)19(18)23(20)17(15)10-13/h1-4,7-8,10-12H,5-6,9H2
InChIKeyMXEXUELXLZRSCC-UHFFFAOYSA-N
MW302.35 g/mol
LogP5.14
Rot. Bonds

About 6-fluoro-3,17-diazahexacyclo[17.2.1.02,18.03,16.04,9.010,15]docosa-2(18),4(9),5,7,10,12,14,16-octaene

6-fluoro-3,17-diazahexacyclo[17.2.1.02,18.03,16.04,9.010,15]docosa-2(18),4(9),5,7,10,12,14,16-octaene (PubChem CID 118372406) has the molecular formula C20H15FN2 and a molecular weight of 302.35 g/mol. Its IUPAC name is 6-fluoro-3,17-diazahexacyclo[17.2.1.02,18.03,16.04,9.010,15]docosa-2(18),4(9),5,7,10,12,14,16-octaene.

Molecular Properties

Compound Name6-fluoro-3,17-diazahexacyclo[17.2.1.02,18.03,16.04,9.010,15]docosa-2(18),4(9),5,7,10,12,14,16-octaene
PubChem CID118372406
Molecular FormulaC20H15FN2
Molecular Weight302.35 g/mol
Exact Mass302.12
IUPAC Name6-fluoro-3,17-diazahexacyclo[17.2.1.02,18.03,16.04,9.010,15]docosa-2(18),4(9),5,7,10,12,14,16-octaene
SMILESFc1ccc2c3ccccc3c3nc4c(n3c2c1)C1CCC4C1
InChIInChI=1S/C20H15FN2/c21-13-7-8-15-14-3-1-2-4-16(14)20-22-18-11-5-6-12(9-11)19(18)23(20)17(15)10-13/h1-4,7-8,10-12H,5-6,9H2
InChIKeyMXEXUELXLZRSCC-UHFFFAOYSA-N
XLogP5.14
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.35
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-fluoro-3,17-diazahexacyclo[17.2.1.02,18.03,16.04,9.010,15]docosa-2(18),4(9),5,7,10,12,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3,17-diazahexacyclo[17.2.1.02,18.03,16.04,9.010,15]docosa-2(18),4(9),5,7,10,12,14,16-octaene?
The IUPAC name of 6-fluoro-3,17-diazahexacyclo[17.2.1.02,18.03,16.04,9.010,15]docosa-2(18),4(9),5,7,10,12,14,16-octaene (CID 118372406) is 6-fluoro-3,17-diazahexacyclo[17.2.1.02,18.03,16.04,9.010,15]docosa-2(18),4(9),5,7,10,12,14,16-octaene.
What is the SMILES notation for 6-fluoro-3,17-diazahexacyclo[17.2.1.02,18.03,16.04,9.010,15]docosa-2(18),4(9),5,7,10,12,14,16-octaene?
The canonical SMILES for 6-fluoro-3,17-diazahexacyclo[17.2.1.02,18.03,16.04,9.010,15]docosa-2(18),4(9),5,7,10,12,14,16-octaene is Fc1ccc2c3ccccc3c3nc4c(n3c2c1)C1CCC4C1.
What is the InChIKey of 6-fluoro-3,17-diazahexacyclo[17.2.1.02,18.03,16.04,9.010,15]docosa-2(18),4(9),5,7,10,12,14,16-octaene?
The InChIKey is MXEXUELXLZRSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2/c21-13-7-8-15-14-3-1-2-4-16(14)20-22-18-11-5-6-12(9-11)19(18)23(20)17(15)10-13/h1-4,7-8,10-12H,5-6,9H2.
What are the key properties of 6-fluoro-3,17-diazahexacyclo[17.2.1.02,18.03,16.04,9.010,15]docosa-2(18),4(9),5,7,10,12,14,16-octaene?
6-fluoro-3,17-diazahexacyclo[17.2.1.02,18.03,16.04,9.010,15]docosa-2(18),4(9),5,7,10,12,14,16-octaene has a molecular weight of 302.35 g/mol, XLogP of 5.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3,17-diazahexacyclo[17.2.1.02,18.03,16.04,9.010,15]docosa-2(18),4(9),5,7,10,12,14,16-octaene is sourced from PubChem (CID 118372406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).