ethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate

C22H21FN2O4 — CID 59158350

IUPACethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate
SMILESCCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC3(C)C
InChIInChI=1S/C22H21FN2O4/c1-4-29-21(28)15-19(26)17-18-16(22(2,3)11-25(18)20(15)27)13(10-24-17)9-12-5-7-14(23)8-6-12/h5-8,10,26H,4,9,11H2,1-3H3
InChIKeyPIDBNPZZZWAFBA-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.30
Rot. Bonds4

About ethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate

ethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate (PubChem CID 59158350) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is ethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate
PubChem CID59158350
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Nameethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate
SMILESCCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC3(C)C
InChIInChI=1S/C22H21FN2O4/c1-4-29-21(28)15-19(26)17-18-16(22(2,3)11-25(18)20(15)27)13(10-24-17)9-12-5-7-14(23)8-6-12/h5-8,10,26H,4,9,11H2,1-3H3
InChIKeyPIDBNPZZZWAFBA-UHFFFAOYSA-N
XLogP3.30
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate?
The IUPAC name of ethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate (CID 59158350) is ethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate is CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC3(C)C.
What is the InChIKey of ethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate?
The InChIKey is PIDBNPZZZWAFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-4-29-21(28)15-19(26)17-18-16(22(2,3)11-25(18)20(15)27)13(10-24-17)9-12-5-7-14(23)8-6-12/h5-8,10,26H,4,9,11H2,1-3H3.
What are the key properties of ethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate?
ethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate is sourced from PubChem (CID 59158350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).