5-fluoro-1,18,20-trimethyl-3,13-diazahexacyclo[14.3.1.02,15.03,12.06,11.018,20]icosa-2(15),4,6,8,10,12-hexaen-14-one

C21H19FN2O — CID 123208274

IUPAC5-fluoro-1,18,20-trimethyl-3,13-diazahexacyclo[14.3.1.02,15.03,12.06,11.018,20]icosa-2(15),4,6,8,10,12-hexaen-14-one
SMILESCC12CC3c4c(n5cc(F)c6ccccc6c5nc4=O)C(C)(C1)C32C
InChIInChI=1S/C21H19FN2O/c1-19-8-13-15-16(20(2,10-19)21(13,19)3)24-9-14(22)11-6-4-5-7-12(11)17(24)23-18(15)25/h4-7,9,13H,8,10H2,1-3H3
InChIKeyFVENXFIIAZYYOA-UHFFFAOYSA-N
MW334.39 g/mol
LogP4.16
Rot. Bonds

About 5-fluoro-1,18,20-trimethyl-3,13-diazahexacyclo[14.3.1.02,15.03,12.06,11.018,20]icosa-2(15),4,6,8,10,12-hexaen-14-one

5-fluoro-1,18,20-trimethyl-3,13-diazahexacyclo[14.3.1.02,15.03,12.06,11.018,20]icosa-2(15),4,6,8,10,12-hexaen-14-one (PubChem CID 123208274) has the molecular formula C21H19FN2O and a molecular weight of 334.39 g/mol. Its IUPAC name is 5-fluoro-1,18,20-trimethyl-3,13-diazahexacyclo[14.3.1.02,15.03,12.06,11.018,20]icosa-2(15),4,6,8,10,12-hexaen-14-one.

Molecular Properties

Compound Name5-fluoro-1,18,20-trimethyl-3,13-diazahexacyclo[14.3.1.02,15.03,12.06,11.018,20]icosa-2(15),4,6,8,10,12-hexaen-14-one
PubChem CID123208274
Molecular FormulaC21H19FN2O
Molecular Weight334.39 g/mol
Exact Mass334.15
IUPAC Name5-fluoro-1,18,20-trimethyl-3,13-diazahexacyclo[14.3.1.02,15.03,12.06,11.018,20]icosa-2(15),4,6,8,10,12-hexaen-14-one
SMILESCC12CC3c4c(n5cc(F)c6ccccc6c5nc4=O)C(C)(C1)C32C
InChIInChI=1S/C21H19FN2O/c1-19-8-13-15-16(20(2,10-19)21(13,19)3)24-9-14(22)11-6-4-5-7-12(11)17(24)23-18(15)25/h4-7,9,13H,8,10H2,1-3H3
InChIKeyFVENXFIIAZYYOA-UHFFFAOYSA-N
XLogP4.16
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-fluoro-1,18,20-trimethyl-3,13-diazahexacyclo[14.3.1.02,15.03,12.06,11.018,20]icosa-2(15),4,6,8,10,12-hexaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1,18,20-trimethyl-3,13-diazahexacyclo[14.3.1.02,15.03,12.06,11.018,20]icosa-2(15),4,6,8,10,12-hexaen-14-one?
The IUPAC name of 5-fluoro-1,18,20-trimethyl-3,13-diazahexacyclo[14.3.1.02,15.03,12.06,11.018,20]icosa-2(15),4,6,8,10,12-hexaen-14-one (CID 123208274) is 5-fluoro-1,18,20-trimethyl-3,13-diazahexacyclo[14.3.1.02,15.03,12.06,11.018,20]icosa-2(15),4,6,8,10,12-hexaen-14-one.
What is the SMILES notation for 5-fluoro-1,18,20-trimethyl-3,13-diazahexacyclo[14.3.1.02,15.03,12.06,11.018,20]icosa-2(15),4,6,8,10,12-hexaen-14-one?
The canonical SMILES for 5-fluoro-1,18,20-trimethyl-3,13-diazahexacyclo[14.3.1.02,15.03,12.06,11.018,20]icosa-2(15),4,6,8,10,12-hexaen-14-one is CC12CC3c4c(n5cc(F)c6ccccc6c5nc4=O)C(C)(C1)C32C.
What is the InChIKey of 5-fluoro-1,18,20-trimethyl-3,13-diazahexacyclo[14.3.1.02,15.03,12.06,11.018,20]icosa-2(15),4,6,8,10,12-hexaen-14-one?
The InChIKey is FVENXFIIAZYYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O/c1-19-8-13-15-16(20(2,10-19)21(13,19)3)24-9-14(22)11-6-4-5-7-12(11)17(24)23-18(15)25/h4-7,9,13H,8,10H2,1-3H3.
What are the key properties of 5-fluoro-1,18,20-trimethyl-3,13-diazahexacyclo[14.3.1.02,15.03,12.06,11.018,20]icosa-2(15),4,6,8,10,12-hexaen-14-one?
5-fluoro-1,18,20-trimethyl-3,13-diazahexacyclo[14.3.1.02,15.03,12.06,11.018,20]icosa-2(15),4,6,8,10,12-hexaen-14-one has a molecular weight of 334.39 g/mol, XLogP of 4.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1,18,20-trimethyl-3,13-diazahexacyclo[14.3.1.02,15.03,12.06,11.018,20]icosa-2(15),4,6,8,10,12-hexaen-14-one is sourced from PubChem (CID 123208274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).