6-ethyl-12-[(4-fluorophenyl)methyl]-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione

C20H21FN2O4 — CID 86304129

IUPAC6-ethyl-12-[(4-fluorophenyl)methyl]-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione
SMILESCCC1COCc2c1c(=O)c(O)c1n2CCN(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H21FN2O4/c1-2-13-10-27-11-15-16(13)18(24)19(25)17-20(26)22(7-8-23(15)17)9-12-3-5-14(21)6-4-12/h3-6,13,25H,2,7-11H2,1H3
InChIKeyFFTDKLJRFNNEIA-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.37
Rot. Bonds3

About 6-ethyl-12-[(4-fluorophenyl)methyl]-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione

6-ethyl-12-[(4-fluorophenyl)methyl]-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione (PubChem CID 86304129) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is 6-ethyl-12-[(4-fluorophenyl)methyl]-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione.

Molecular Properties

Compound Name6-ethyl-12-[(4-fluorophenyl)methyl]-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione
PubChem CID86304129
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Name6-ethyl-12-[(4-fluorophenyl)methyl]-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione
SMILESCCC1COCc2c1c(=O)c(O)c1n2CCN(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H21FN2O4/c1-2-13-10-27-11-15-16(13)18(24)19(25)17-20(26)22(7-8-23(15)17)9-12-3-5-14(21)6-4-12/h3-6,13,25H,2,7-11H2,1H3
InChIKeyFFTDKLJRFNNEIA-UHFFFAOYSA-N
XLogP2.37
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-12-[(4-fluorophenyl)methyl]-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione?
The IUPAC name of 6-ethyl-12-[(4-fluorophenyl)methyl]-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione (CID 86304129) is 6-ethyl-12-[(4-fluorophenyl)methyl]-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione.
What is the SMILES notation for 6-ethyl-12-[(4-fluorophenyl)methyl]-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione?
The canonical SMILES for 6-ethyl-12-[(4-fluorophenyl)methyl]-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione is CCC1COCc2c1c(=O)c(O)c1n2CCN(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 6-ethyl-12-[(4-fluorophenyl)methyl]-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione?
The InChIKey is FFTDKLJRFNNEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4/c1-2-13-10-27-11-15-16(13)18(24)19(25)17-20(26)22(7-8-23(15)17)9-12-3-5-14(21)6-4-12/h3-6,13,25H,2,7-11H2,1H3.
What are the key properties of 6-ethyl-12-[(4-fluorophenyl)methyl]-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione?
6-ethyl-12-[(4-fluorophenyl)methyl]-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione has a molecular weight of 372.40 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-12-[(4-fluorophenyl)methyl]-9-hydroxy-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione is sourced from PubChem (CID 86304129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).