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

C21H18FN3O4 — CID 54748788

IUPAC5-[(4-fluorophenyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxamide
SMILESCc1cn2c(=O)c(C(=O)NCCO)c(O)c3ncc(Cc4ccc(F)cc4)c1c32
InChIInChI=1S/C21H18FN3O4/c1-11-10-25-18-15(11)13(8-12-2-4-14(22)5-3-12)9-24-17(18)19(27)16(21(25)29)20(28)23-6-7-26/h2-5,9-10,26-27H,6-8H2,1H3,(H,23,28)
InChIKeyZPUIMAHOXXLBIJ-UHFFFAOYSA-N
MW395.39 g/mol
LogP1.75
Rot. Bonds5

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

5-[(4-fluorophenyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxamide (PubChem CID 54748788) has the molecular formula C21H18FN3O4 and a molecular weight of 395.39 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxamide.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxamide
PubChem CID54748788
Molecular FormulaC21H18FN3O4
Molecular Weight395.39 g/mol
Exact Mass395.13
IUPAC Name5-[(4-fluorophenyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxamide
SMILESCc1cn2c(=O)c(C(=O)NCCO)c(O)c3ncc(Cc4ccc(F)cc4)c1c32
InChIInChI=1S/C21H18FN3O4/c1-11-10-25-18-15(11)13(8-12-2-4-14(22)5-3-12)9-24-17(18)19(27)16(21(25)29)20(28)23-6-7-26/h2-5,9-10,26-27H,6-8H2,1H3,(H,23,28)
InChIKeyZPUIMAHOXXLBIJ-UHFFFAOYSA-N
XLogP1.75
TPSA103.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxamide?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxamide (CID 54748788) is 5-[(4-fluorophenyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxamide.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxamide?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxamide is Cc1cn2c(=O)c(C(=O)NCCO)c(O)c3ncc(Cc4ccc(F)cc4)c1c32.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxamide?
The InChIKey is ZPUIMAHOXXLBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4/c1-11-10-25-18-15(11)13(8-12-2-4-14(22)5-3-12)9-24-17(18)19(27)16(21(25)29)20(28)23-6-7-26/h2-5,9-10,26-27H,6-8H2,1H3,(H,23,28).
What are the key properties of 5-[(4-fluorophenyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxamide?
5-[(4-fluorophenyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxamide has a molecular weight of 395.39 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxamide is sourced from PubChem (CID 54748788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).