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

C22H22FN3O4 — CID 54748785

IUPAC5-[(4-fluorophenyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
SMILESCC1(C)Cn2c(=O)c(C(=O)NCCO)c(O)c3ncc(Cc4ccc(F)cc4)c1c32
InChIInChI=1S/C22H22FN3O4/c1-22(2)11-26-18-16(22)13(9-12-3-5-14(23)6-4-12)10-25-17(18)19(28)15(21(26)30)20(29)24-7-8-27/h3-6,10,27-28H,7-9,11H2,1-2H3,(H,24,29)
InChIKeyCUFYCHJAAOXSOD-UHFFFAOYSA-N
MW411.43 g/mol
LogP1.85
Rot. Bonds5

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

5-[(4-fluorophenyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide (PubChem CID 54748785) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
PubChem CID54748785
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name5-[(4-fluorophenyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
SMILESCC1(C)Cn2c(=O)c(C(=O)NCCO)c(O)c3ncc(Cc4ccc(F)cc4)c1c32
InChIInChI=1S/C22H22FN3O4/c1-22(2)11-26-18-16(22)13(9-12-3-5-14(23)6-4-12)10-25-17(18)19(28)15(21(26)30)20(29)24-7-8-27/h3-6,10,27-28H,7-9,11H2,1-2H3,(H,24,29)
InChIKeyCUFYCHJAAOXSOD-UHFFFAOYSA-N
XLogP1.85
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 51.85
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)-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide (CID 54748785) is 5-[(4-fluorophenyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide is CC1(C)Cn2c(=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)-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide?
The InChIKey is CUFYCHJAAOXSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-22(2)11-26-18-16(22)13(9-12-3-5-14(23)6-4-12)10-25-17(18)19(28)15(21(26)30)20(29)24-7-8-27/h3-6,10,27-28H,7-9,11H2,1-2H3,(H,24,29).
What are the key properties of 5-[(4-fluorophenyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide?
5-[(4-fluorophenyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide has a molecular weight of 411.43 g/mol, XLogP of 1.85, 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)-3,3-dimethyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide is sourced from PubChem (CID 54748785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).