6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-4-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

C21H21FN4O4 — CID 54748780

IUPAC6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-4-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESCN1CCn2c(=O)c(C(=O)NCCO)c(O)c3ncc(Cc4ccc(F)cc4)c1c32
InChIInChI=1S/C21H21FN4O4/c1-25-7-8-26-18-16(19(28)15(21(26)30)20(29)23-6-9-27)24-11-13(17(18)25)10-12-2-4-14(22)5-3-12/h2-5,11,27-28H,6-10H2,1H3,(H,23,29)
InChIKeyYWZWBMSGPULMGC-UHFFFAOYSA-N
MW412.42 g/mol
LogP1.00
Rot. Bonds5

About 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-4-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-4-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (PubChem CID 54748780) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-4-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-4-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
PubChem CID54748780
Molecular FormulaC21H21FN4O4
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-4-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESCN1CCn2c(=O)c(C(=O)NCCO)c(O)c3ncc(Cc4ccc(F)cc4)c1c32
InChIInChI=1S/C21H21FN4O4/c1-25-7-8-26-18-16(19(28)15(21(26)30)20(29)23-6-9-27)24-11-13(17(18)25)10-12-2-4-14(22)5-3-12/h2-5,11,27-28H,6-10H2,1H3,(H,23,29)
InChIKeyYWZWBMSGPULMGC-UHFFFAOYSA-N
XLogP1.00
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-4-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-4-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-4-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (CID 54748780) is 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-4-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-4-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-4-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is CN1CCn2c(=O)c(C(=O)NCCO)c(O)c3ncc(Cc4ccc(F)cc4)c1c32.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-4-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The InChIKey is YWZWBMSGPULMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4/c1-25-7-8-26-18-16(19(28)15(21(26)30)20(29)23-6-9-27)24-11-13(17(18)25)10-12-2-4-14(22)5-3-12/h2-5,11,27-28H,6-10H2,1H3,(H,23,29).
What are the key properties of 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-4-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-4-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide has a molecular weight of 412.42 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-4-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is sourced from PubChem (CID 54748780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).