ethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxylate

C21H17FN2O4 — CID 59158271

IUPACethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxylate
SMILESCCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c(C)cn(c1=O)c23
InChIInChI=1S/C21H17FN2O4/c1-3-28-21(27)16-19(25)17-18-15(11(2)10-24(18)20(16)26)13(9-23-17)8-12-4-6-14(22)7-5-12/h4-7,9-10,25H,3,8H2,1-2H3
InChIKeyPDIRKKWOIOVQDU-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.21
Rot. Bonds4

About ethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxylate

ethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxylate (PubChem CID 59158271) has the molecular formula C21H17FN2O4 and a molecular weight of 380.38 g/mol. Its IUPAC name is ethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxylate
PubChem CID59158271
Molecular FormulaC21H17FN2O4
Molecular Weight380.38 g/mol
Exact Mass380.12
IUPAC Nameethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxylate
SMILESCCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c(C)cn(c1=O)c23
InChIInChI=1S/C21H17FN2O4/c1-3-28-21(27)16-19(25)17-18-15(11(2)10-24(18)20(16)26)13(9-23-17)8-12-4-6-14(22)7-5-12/h4-7,9-10,25H,3,8H2,1-2H3
InChIKeyPDIRKKWOIOVQDU-UHFFFAOYSA-N
XLogP3.21
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-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-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxylate?
The IUPAC name of ethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxylate (CID 59158271) is ethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxylate is CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c(C)cn(c1=O)c23.
What is the InChIKey of ethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxylate?
The InChIKey is PDIRKKWOIOVQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4/c1-3-28-21(27)16-19(25)17-18-15(11(2)10-24(18)20(16)26)13(9-23-17)8-12-4-6-14(22)7-5-12/h4-7,9-10,25H,3,8H2,1-2H3.
What are the key properties of ethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxylate?
ethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxylate has a molecular weight of 380.38 g/mol, XLogP of 3.21, 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-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxylate is sourced from PubChem (CID 59158271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).