(2S)-6-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C26H23FN6O4 — CID 163290216

About (2S)-6-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

(2S)-6-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 163290216) has the molecular formula C26H23FN6O4 and a molecular weight of 502.51 g/mol. Its IUPAC name is (2S)-6-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-6-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 163290216
• Molecular Formula: C26H23FN6O4
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.18
• IUPAC Name: (2S)-6-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: C[C@H]1COc2c(-c3ccc4c(c3)CCN4Cc3cnc(N)nc3N)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C26H23FN6O4/c1-12-11-37-23-20(18(27)7-16-21(23)33(12)10-17(22(16)34)25(35)36)14-2-3-19-13(6-14)4-5-32(19)9-15-8-30-26(29)31-24(15)28/h2-3,6-8,10,12H,4-5,9,11H2,1H3,(H,35,36)(H4,28,29,30,31)/t12-/m0/s1
• InChIKey: FCCZRFZJNIHZTA-LBPRGKRZSA-N
• XLogP: 2.98
• TPSA: 149.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The IUPAC name of (2S)-6-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 163290216) is (2S)-6-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

What is the SMILES notation for (2S)-6-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for (2S)-6-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is C[C@H]1COc2c(-c3ccc4c(c3)CCN4Cc3cnc(N)nc3N)c(F)cc3c(=O)c(C(=O)O)cn1c23.

What is the InChIKey of (2S)-6-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is FCCZRFZJNIHZTA-LBPRGKRZSA-N. The full InChI is InChI=1S/C26H23FN6O4/c1-12-11-37-23-20(18(27)7-16-21(23)33(12)10-17(22(16)34)25(35)36)14-2-3-19-13(6-14)4-5-32(19)9-15-8-30-26(29)31-24(15)28/h2-3,6-8,10,12H,4-5,9,11H2,1H3,(H,35,36)(H4,28,29,30,31)/t12-/m0/s1.

What are the key properties of (2S)-6-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

(2S)-6-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 502.51 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 163290216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).