2-[[15-fluoro-4-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-oxo-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl]oxy]acetic acid

C24H29FN4O5 — CID 138614081

About 2-[[15-fluoro-4-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-oxo-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl]oxy]acetic acid

2-[[15-fluoro-4-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-oxo-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl]oxy]acetic acid (PubChem CID 138614081) has the molecular formula C24H29FN4O5 and a molecular weight of 472.52 g/mol. Its IUPAC name is 2-[[15-fluoro-4-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-oxo-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[15-fluoro-4-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-oxo-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl]oxy]acetic acid
• PubChem CID: 138614081
• Molecular Formula: C24H29FN4O5
• Molecular Weight: 472.52 g/mol
• Exact Mass: 472.21
• IUPAC Name: 2-[[15-fluoro-4-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-oxo-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl]oxy]acetic acid
• SMILES: CN1CCCc2c1nc(N1CCC(=O)CCCc3c(OCC(=O)O)ccc(F)c3CC1)[nH]c2=O
• InChI: InChI=1S/C24H29FN4O5/c1-28-11-3-6-18-22(28)26-24(27-23(18)33)29-12-9-15(30)4-2-5-17-16(10-13-29)19(25)7-8-20(17)34-14-21(31)32/h7-8H,2-6,9-14H2,1H3,(H,31,32)(H,26,27,33)
• InChIKey: FWKLRRYODRCAIM-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 115.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.52
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[15-fluoro-4-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-oxo-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl]oxy]acetic acid?

The IUPAC name of 2-[[15-fluoro-4-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-oxo-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl]oxy]acetic acid (CID 138614081) is 2-[[15-fluoro-4-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-oxo-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[15-fluoro-4-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-oxo-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl]oxy]acetic acid?

The canonical SMILES for 2-[[15-fluoro-4-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-oxo-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl]oxy]acetic acid is CN1CCCc2c1nc(N1CCC(=O)CCCc3c(OCC(=O)O)ccc(F)c3CC1)[nH]c2=O.

What is the InChIKey of 2-[[15-fluoro-4-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-oxo-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl]oxy]acetic acid?

The InChIKey is FWKLRRYODRCAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O5/c1-28-11-3-6-18-22(28)26-24(27-23(18)33)29-12-9-15(30)4-2-5-17-16(10-13-29)19(25)7-8-20(17)34-14-21(31)32/h7-8H,2-6,9-14H2,1H3,(H,31,32)(H,26,27,33).

What are the key properties of 2-[[15-fluoro-4-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-oxo-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl]oxy]acetic acid?

2-[[15-fluoro-4-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-oxo-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl]oxy]acetic acid has a molecular weight of 472.52 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[15-fluoro-4-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-oxo-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl]oxy]acetic acid is sourced from PubChem (CID 138614081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).