3-[(1R)-4-(1,1-difluoroethyl)-2,3-dihydro-1H-inden-1-yl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid

C24H19F2N3O6 — CID 122658744

About 3-[(1R)-4-(1,1-difluoroethyl)-2,3-dihydro-1H-inden-1-yl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid

3-[(1R)-4-(1,1-difluoroethyl)-2,3-dihydro-1H-inden-1-yl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 122658744) has the molecular formula C24H19F2N3O6 and a molecular weight of 483.43 g/mol. Its IUPAC name is 3-[(1R)-4-(1,1-difluoroethyl)-2,3-dihydro-1H-inden-1-yl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(1R)-4-(1,1-difluoroethyl)-2,3-dihydro-1H-inden-1-yl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid
• PubChem CID: 122658744
• Molecular Formula: C24H19F2N3O6
• Molecular Weight: 483.43 g/mol
• Exact Mass: 483.12
• IUPAC Name: 3-[(1R)-4-(1,1-difluoroethyl)-2,3-dihydro-1H-inden-1-yl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid
• SMILES: Cn1c(=O)oc2cc(-n3cc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(C)(F)F)c3=O)ccc21
• InChI: InChI=1S/C24H19F2N3O6/c1-24(25,26)16-5-3-4-14-13(16)7-9-17(14)29-20(30)15(21(31)32)11-28(22(29)33)12-6-8-18-19(10-12)35-23(34)27(18)2/h3-6,8,10-11,17H,7,9H2,1-2H3,(H,31,32)/t17-/m1/s1
• InChIKey: LBXZRKSHKBSQSR-QGZVFWFLSA-N
• XLogP: 2.79
• TPSA: 116.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.43
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-4-(1,1-difluoroethyl)-2,3-dihydro-1H-inden-1-yl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid?

The IUPAC name of 3-[(1R)-4-(1,1-difluoroethyl)-2,3-dihydro-1H-inden-1-yl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid (CID 122658744) is 3-[(1R)-4-(1,1-difluoroethyl)-2,3-dihydro-1H-inden-1-yl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid.

What is the SMILES notation for 3-[(1R)-4-(1,1-difluoroethyl)-2,3-dihydro-1H-inden-1-yl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid?

The canonical SMILES for 3-[(1R)-4-(1,1-difluoroethyl)-2,3-dihydro-1H-inden-1-yl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid is Cn1c(=O)oc2cc(-n3cc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(C)(F)F)c3=O)ccc21.

What is the InChIKey of 3-[(1R)-4-(1,1-difluoroethyl)-2,3-dihydro-1H-inden-1-yl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid?

The InChIKey is LBXZRKSHKBSQSR-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H19F2N3O6/c1-24(25,26)16-5-3-4-14-13(16)7-9-17(14)29-20(30)15(21(31)32)11-28(22(29)33)12-6-8-18-19(10-12)35-23(34)27(18)2/h3-6,8,10-11,17H,7,9H2,1-2H3,(H,31,32)/t17-/m1/s1.

What are the key properties of 3-[(1R)-4-(1,1-difluoroethyl)-2,3-dihydro-1H-inden-1-yl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid?

3-[(1R)-4-(1,1-difluoroethyl)-2,3-dihydro-1H-inden-1-yl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 483.43 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-4-(1,1-difluoroethyl)-2,3-dihydro-1H-inden-1-yl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 122658744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).