9-fluoro-14,17-dimethyl-3,6-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene

C21H15FN2 — CID 155769731

IUPAC9-fluoro-14,17-dimethyl-3,6-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene
SMILESCc1ccc2cc3c(c(C)c2c1)c1ccc(F)cc1n1ccnc31
InChIInChI=1S/C21H15FN2/c1-12-3-4-14-10-18-20(13(2)17(14)9-12)16-6-5-15(22)11-19(16)24-8-7-23-21(18)24/h3-11H,1-2H3
InChIKeyHVTLGSDLDXSRAQ-UHFFFAOYSA-N
MW314.36 g/mol
LogP5.55
Rot. Bonds

About 9-fluoro-14,17-dimethyl-3,6-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene

9-fluoro-14,17-dimethyl-3,6-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene (PubChem CID 155769731) has the molecular formula C21H15FN2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 9-fluoro-14,17-dimethyl-3,6-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene.

Molecular Properties

Compound Name9-fluoro-14,17-dimethyl-3,6-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene
PubChem CID155769731
Molecular FormulaC21H15FN2
Molecular Weight314.36 g/mol
Exact Mass314.12
IUPAC Name9-fluoro-14,17-dimethyl-3,6-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene
SMILESCc1ccc2cc3c(c(C)c2c1)c1ccc(F)cc1n1ccnc31
InChIInChI=1S/C21H15FN2/c1-12-3-4-14-10-18-20(13(2)17(14)9-12)16-6-5-15(22)11-19(16)24-8-7-23-21(18)24/h3-11H,1-2H3
InChIKeyHVTLGSDLDXSRAQ-UHFFFAOYSA-N
XLogP5.55
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.36
LogP ≤ 55.55
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'}

Analyze 9-fluoro-14,17-dimethyl-3,6-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-14,17-dimethyl-3,6-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene?
The IUPAC name of 9-fluoro-14,17-dimethyl-3,6-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene (CID 155769731) is 9-fluoro-14,17-dimethyl-3,6-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene.
What is the SMILES notation for 9-fluoro-14,17-dimethyl-3,6-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene?
The canonical SMILES for 9-fluoro-14,17-dimethyl-3,6-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene is Cc1ccc2cc3c(c(C)c2c1)c1ccc(F)cc1n1ccnc31.
What is the InChIKey of 9-fluoro-14,17-dimethyl-3,6-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene?
The InChIKey is HVTLGSDLDXSRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2/c1-12-3-4-14-10-18-20(13(2)17(14)9-12)16-6-5-15(22)11-19(16)24-8-7-23-21(18)24/h3-11H,1-2H3.
What are the key properties of 9-fluoro-14,17-dimethyl-3,6-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene?
9-fluoro-14,17-dimethyl-3,6-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene has a molecular weight of 314.36 g/mol, XLogP of 5.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-14,17-dimethyl-3,6-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene is sourced from PubChem (CID 155769731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).