N-[[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-5-yl]methyl]acetamide;2,2,2-trifluoroacetic acid

C24H22F3N5O6 — CID 90409243

About N-[[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-5-yl]methyl]acetamide;2,2,2-trifluoroacetic acid

N-[[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-5-yl]methyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 90409243) has the molecular formula C24H22F3N5O6 and a molecular weight of 533.46 g/mol. Its IUPAC name is N-[[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-5-yl]methyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-5-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 90409243
• Molecular Formula: C24H22F3N5O6
• Molecular Weight: 533.46 g/mol
• Exact Mass: 533.15
• IUPAC Name: N-[[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-5-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)NCc1cc(-c2c(C)noc2C)c2c3c1[nH]c(=O)n3[C@@H](c1ccccn1)CO2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H21N5O4.C2HF3O2/c1-11-18(12(2)31-26-11)15-8-14(9-24-13(3)28)19-20-21(15)30-10-17(27(20)22(29)25-19)16-6-4-5-7-23-16;3-2(4,5)1(6)7/h4-8,17H,9-10H2,1-3H3,(H,24,28)(H,25,29);(H,6,7)/t17-;/m1./s1
• InChIKey: KETYWNGHBVGKEY-UNTBIKODSA-N
• XLogP: 3.25
• TPSA: 152.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-5-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-5-yl]methyl]acetamide;2,2,2-trifluoroacetic acid (CID 90409243) is N-[[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-5-yl]methyl]acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-5-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-5-yl]methyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)NCc1cc(-c2c(C)noc2C)c2c3c1[nH]c(=O)n3[C@@H](c1ccccn1)CO2.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-5-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is KETYWNGHBVGKEY-UNTBIKODSA-N. The full InChI is InChI=1S/C22H21N5O4.C2HF3O2/c1-11-18(12(2)31-26-11)15-8-14(9-24-13(3)28)19-20-21(15)30-10-17(27(20)22(29)25-19)16-6-4-5-7-23-16;3-2(4,5)1(6)7/h4-8,17H,9-10H2,1-3H3,(H,24,28)(H,25,29);(H,6,7)/t17-;/m1./s1.

What are the key properties of N-[[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-5-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?

N-[[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-5-yl]methyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 533.46 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-5-yl]methyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90409243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).