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

C21H23FN2O4 — CID 86304133

IUPAC12-[(4-fluorophenyl)methyl]-9-hydroxy-6-propan-2-yl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione
SMILESCC(C)C1COCc2c1c(=O)c(O)c1n2CCN(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C21H23FN2O4/c1-12(2)15-10-28-11-16-17(15)19(25)20(26)18-21(27)23(7-8-24(16)18)9-13-3-5-14(22)6-4-13/h3-6,12,15,26H,7-11H2,1-2H3
InChIKeyFUZILYJNQGRUPD-UHFFFAOYSA-N
MW386.42 g/mol
LogP2.62
Rot. Bonds3

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

12-[(4-fluorophenyl)methyl]-9-hydroxy-6-propan-2-yl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione (PubChem CID 86304133) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is 12-[(4-fluorophenyl)methyl]-9-hydroxy-6-propan-2-yl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione.

Molecular Properties

Compound Name12-[(4-fluorophenyl)methyl]-9-hydroxy-6-propan-2-yl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione
PubChem CID86304133
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name12-[(4-fluorophenyl)methyl]-9-hydroxy-6-propan-2-yl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione
SMILESCC(C)C1COCc2c1c(=O)c(O)c1n2CCN(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C21H23FN2O4/c1-12(2)15-10-28-11-16-17(15)19(25)20(26)18-21(27)23(7-8-24(16)18)9-13-3-5-14(22)6-4-13/h3-6,12,15,26H,7-11H2,1-2H3
InChIKeyFUZILYJNQGRUPD-UHFFFAOYSA-N
XLogP2.62
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 12-[(4-fluorophenyl)methyl]-9-hydroxy-6-propan-2-yl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione?
The IUPAC name of 12-[(4-fluorophenyl)methyl]-9-hydroxy-6-propan-2-yl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione (CID 86304133) is 12-[(4-fluorophenyl)methyl]-9-hydroxy-6-propan-2-yl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione.
What is the SMILES notation for 12-[(4-fluorophenyl)methyl]-9-hydroxy-6-propan-2-yl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione?
The canonical SMILES for 12-[(4-fluorophenyl)methyl]-9-hydroxy-6-propan-2-yl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione is CC(C)C1COCc2c1c(=O)c(O)c1n2CCN(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 12-[(4-fluorophenyl)methyl]-9-hydroxy-6-propan-2-yl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione?
The InChIKey is FUZILYJNQGRUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-12(2)15-10-28-11-16-17(15)19(25)20(26)18-21(27)23(7-8-24(16)18)9-13-3-5-14(22)6-4-13/h3-6,12,15,26H,7-11H2,1-2H3.
What are the key properties of 12-[(4-fluorophenyl)methyl]-9-hydroxy-6-propan-2-yl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione?
12-[(4-fluorophenyl)methyl]-9-hydroxy-6-propan-2-yl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione has a molecular weight of 386.42 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(4-fluorophenyl)methyl]-9-hydroxy-6-propan-2-yl-4-oxa-1,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),9-diene-8,11-dione is sourced from PubChem (CID 86304133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).