3-N-ethyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide

C22H19FN4O5 — CID 54748819

IUPAC3-N-ethyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide
SMILESCCNC(=O)C1=Cn2c(=O)c(C(=O)NC)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1
InChIInChI=1S/C22H19FN4O5/c1-3-25-20(29)14-10-27-17-16(18(28)15(22(27)31)21(30)24-2)26-9-12(19(17)32-14)8-11-4-6-13(23)7-5-11/h4-7,9-10,28H,3,8H2,1-2H3,(H,24,30)(H,25,29)
InChIKeyGYRROAYMIYEWHR-UHFFFAOYSA-N
MW438.42 g/mol
LogP1.52
Rot. Bonds5

About 3-N-ethyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide

3-N-ethyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide (PubChem CID 54748819) has the molecular formula C22H19FN4O5 and a molecular weight of 438.42 g/mol. Its IUPAC name is 3-N-ethyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide.

Molecular Properties

Compound Name3-N-ethyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide
PubChem CID54748819
Molecular FormulaC22H19FN4O5
Molecular Weight438.42 g/mol
Exact Mass438.13
IUPAC Name3-N-ethyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide
SMILESCCNC(=O)C1=Cn2c(=O)c(C(=O)NC)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1
InChIInChI=1S/C22H19FN4O5/c1-3-25-20(29)14-10-27-17-16(18(28)15(22(27)31)21(30)24-2)26-9-12(19(17)32-14)8-11-4-6-13(23)7-5-11/h4-7,9-10,28H,3,8H2,1-2H3,(H,24,30)(H,25,29)
InChIKeyGYRROAYMIYEWHR-UHFFFAOYSA-N
XLogP1.52
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-N-ethyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide?
The IUPAC name of 3-N-ethyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide (CID 54748819) is 3-N-ethyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide.
What is the SMILES notation for 3-N-ethyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide?
The canonical SMILES for 3-N-ethyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide is CCNC(=O)C1=Cn2c(=O)c(C(=O)NC)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1.
What is the InChIKey of 3-N-ethyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide?
The InChIKey is GYRROAYMIYEWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O5/c1-3-25-20(29)14-10-27-17-16(18(28)15(22(27)31)21(30)24-2)26-9-12(19(17)32-14)8-11-4-6-13(23)7-5-11/h4-7,9-10,28H,3,8H2,1-2H3,(H,24,30)(H,25,29).
What are the key properties of 3-N-ethyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide?
3-N-ethyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide has a molecular weight of 438.42 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide is sourced from PubChem (CID 54748819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).