18-fluoro-5,5-dimethyl-9-propanoyl-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaen-10-one

C22H22FN3O2 — CID 138657942

IUPAC18-fluoro-5,5-dimethyl-9-propanoyl-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaen-10-one
SMILESCCC(=O)c1cn2c(cc1=O)-c1c3cccc(F)c3nn1C1CCC(C)(C)C12
InChIInChI=1S/C22H22FN3O2/c1-4-17(27)13-11-25-16(10-18(13)28)20-12-6-5-7-14(23)19(12)24-26(20)15-8-9-22(2,3)21(15)25/h5-7,10-11,15,21H,4,8-9H2,1-3H3
InChIKeyRPSUJRSUZSKPTA-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.51
Rot. Bonds2

About 18-fluoro-5,5-dimethyl-9-propanoyl-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaen-10-one

18-fluoro-5,5-dimethyl-9-propanoyl-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaen-10-one (PubChem CID 138657942) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 18-fluoro-5,5-dimethyl-9-propanoyl-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaen-10-one.

Molecular Properties

Compound Name18-fluoro-5,5-dimethyl-9-propanoyl-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaen-10-one
PubChem CID138657942
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name18-fluoro-5,5-dimethyl-9-propanoyl-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaen-10-one
SMILESCCC(=O)c1cn2c(cc1=O)-c1c3cccc(F)c3nn1C1CCC(C)(C)C12
InChIInChI=1S/C22H22FN3O2/c1-4-17(27)13-11-25-16(10-18(13)28)20-12-6-5-7-14(23)19(12)24-26(20)15-8-9-22(2,3)21(15)25/h5-7,10-11,15,21H,4,8-9H2,1-3H3
InChIKeyRPSUJRSUZSKPTA-UHFFFAOYSA-N
XLogP4.51
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 18-fluoro-5,5-dimethyl-9-propanoyl-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-fluoro-5,5-dimethyl-9-propanoyl-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaen-10-one?
The IUPAC name of 18-fluoro-5,5-dimethyl-9-propanoyl-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaen-10-one (CID 138657942) is 18-fluoro-5,5-dimethyl-9-propanoyl-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaen-10-one.
What is the SMILES notation for 18-fluoro-5,5-dimethyl-9-propanoyl-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaen-10-one?
The canonical SMILES for 18-fluoro-5,5-dimethyl-9-propanoyl-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaen-10-one is CCC(=O)c1cn2c(cc1=O)-c1c3cccc(F)c3nn1C1CCC(C)(C)C12.
What is the InChIKey of 18-fluoro-5,5-dimethyl-9-propanoyl-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaen-10-one?
The InChIKey is RPSUJRSUZSKPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-4-17(27)13-11-25-16(10-18(13)28)20-12-6-5-7-14(23)19(12)24-26(20)15-8-9-22(2,3)21(15)25/h5-7,10-11,15,21H,4,8-9H2,1-3H3.
What are the key properties of 18-fluoro-5,5-dimethyl-9-propanoyl-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaen-10-one?
18-fluoro-5,5-dimethyl-9-propanoyl-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaen-10-one has a molecular weight of 379.44 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-fluoro-5,5-dimethyl-9-propanoyl-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaen-10-one is sourced from PubChem (CID 138657942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).