6-[(4-fluorophenyl)methyl]-10-hydroxy-3,3-bis(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

C21H20FN3O6 — CID 54748825

About 6-[(4-fluorophenyl)methyl]-10-hydroxy-3,3-bis(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

6-[(4-fluorophenyl)methyl]-10-hydroxy-3,3-bis(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (PubChem CID 54748825) has the molecular formula C21H20FN3O6 and a molecular weight of 429.40 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-10-hydroxy-3,3-bis(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: 6-[(4-fluorophenyl)methyl]-10-hydroxy-3,3-bis(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
• PubChem CID: 54748825
• Molecular Formula: C21H20FN3O6
• Molecular Weight: 429.40 g/mol
• Exact Mass: 429.13
• IUPAC Name: 6-[(4-fluorophenyl)methyl]-10-hydroxy-3,3-bis(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
• SMILES: CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(CO)(CO)O3
• InChI: InChI=1S/C21H20FN3O6/c1-23-19(29)14-17(28)15-16-18(31-21(9-26,10-27)8-25(16)20(14)30)12(7-24-15)6-11-2-4-13(22)5-3-11/h2-5,7,26-28H,6,8-10H2,1H3,(H,23,29)
• InChIKey: MXYGGGOJXBSIPA-UHFFFAOYSA-N
• XLogP: 0.31
• TPSA: 133.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.40
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-3,3-bis(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?

The IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-3,3-bis(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (CID 54748825) is 6-[(4-fluorophenyl)methyl]-10-hydroxy-3,3-bis(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[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-3,3-bis(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?

The canonical SMILES for 6-[(4-fluorophenyl)methyl]-10-hydroxy-3,3-bis(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(CO)(CO)O3.

What is the InChIKey of 6-[(4-fluorophenyl)methyl]-10-hydroxy-3,3-bis(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?

The InChIKey is MXYGGGOJXBSIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O6/c1-23-19(29)14-17(28)15-16-18(31-21(9-26,10-27)8-25(16)20(14)30)12(7-24-15)6-11-2-4-13(22)5-3-11/h2-5,7,26-28H,6,8-10H2,1H3,(H,23,29).

What are the key properties of 6-[(4-fluorophenyl)methyl]-10-hydroxy-3,3-bis(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?

6-[(4-fluorophenyl)methyl]-10-hydroxy-3,3-bis(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide has a molecular weight of 429.40 g/mol, XLogP of 0.31, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-fluorophenyl)methyl]-10-hydroxy-3,3-bis(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is sourced from PubChem (CID 54748825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).