5-[(4-fluorophenyl)methyl]-8-methoxy-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione

C22H24FN3O4 — CID 66996881

IUPAC5-[(4-fluorophenyl)methyl]-8-methoxy-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione
SMILESCOc1c2c(c3n(c1=O)CCCCN(C)C3=O)CCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C22H24FN3O4/c1-24-10-3-4-11-26-18(21(24)28)16-9-12-25(13-14-5-7-15(23)8-6-14)20(27)17(16)19(30-2)22(26)29/h5-8H,3-4,9-13H2,1-2H3
InChIKeyYIEAGQPKVGJQLF-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.06
Rot. Bonds3

About 5-[(4-fluorophenyl)methyl]-8-methoxy-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione

5-[(4-fluorophenyl)methyl]-8-methoxy-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione (PubChem CID 66996881) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-8-methoxy-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-8-methoxy-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione
PubChem CID66996881
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name5-[(4-fluorophenyl)methyl]-8-methoxy-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione
SMILESCOc1c2c(c3n(c1=O)CCCCN(C)C3=O)CCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C22H24FN3O4/c1-24-10-3-4-11-26-18(21(24)28)16-9-12-25(13-14-5-7-15(23)8-6-14)20(27)17(16)19(30-2)22(26)29/h5-8H,3-4,9-13H2,1-2H3
InChIKeyYIEAGQPKVGJQLF-UHFFFAOYSA-N
XLogP2.06
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-8-methoxy-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-8-methoxy-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione (CID 66996881) is 5-[(4-fluorophenyl)methyl]-8-methoxy-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-8-methoxy-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-8-methoxy-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione is COc1c2c(c3n(c1=O)CCCCN(C)C3=O)CCN(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-8-methoxy-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione?
The InChIKey is YIEAGQPKVGJQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-24-10-3-4-11-26-18(21(24)28)16-9-12-25(13-14-5-7-15(23)8-6-14)20(27)17(16)19(30-2)22(26)29/h5-8H,3-4,9-13H2,1-2H3.
What are the key properties of 5-[(4-fluorophenyl)methyl]-8-methoxy-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione?
5-[(4-fluorophenyl)methyl]-8-methoxy-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione has a molecular weight of 413.45 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-8-methoxy-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione is sourced from PubChem (CID 66996881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).