[1-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methyl]triazol-4-yl]methylcarbamic acid

C25H21F2N7O4 — CID 126698049

About [1-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methyl]triazol-4-yl]methylcarbamic acid

[1-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methyl]triazol-4-yl]methylcarbamic acid (PubChem CID 126698049) has the molecular formula C25H21F2N7O4 and a molecular weight of 521.48 g/mol. Its IUPAC name is [1-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methyl]triazol-4-yl]methylcarbamic acid.

Molecular Properties

• Compound Name: [1-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methyl]triazol-4-yl]methylcarbamic acid
• PubChem CID: 126698049
• Molecular Formula: C25H21F2N7O4
• Molecular Weight: 521.48 g/mol
• Exact Mass: 521.16
• IUPAC Name: [1-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methyl]triazol-4-yl]methylcarbamic acid
• SMILES: Cc1c(-c2cc(F)c(N)cc2F)ccc2c3oc(Cn4cc(CNC(=O)O)nn4)nc3c(=O)n(C3CC3)c12
• InChI: InChI=1S/C25H21F2N7O4/c1-11-14(16-6-18(27)19(28)7-17(16)26)4-5-15-22(11)34(13-2-3-13)24(35)21-23(15)38-20(30-21)10-33-9-12(31-32-33)8-29-25(36)37/h4-7,9,13,29H,2-3,8,10,28H2,1H3,(H,36,37)
• InChIKey: YYYZHXRTLKBCPC-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 154.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.48
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methyl]triazol-4-yl]methylcarbamic acid?

The IUPAC name of [1-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methyl]triazol-4-yl]methylcarbamic acid (CID 126698049) is [1-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methyl]triazol-4-yl]methylcarbamic acid.

What is the SMILES notation for [1-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methyl]triazol-4-yl]methylcarbamic acid?

The canonical SMILES for [1-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methyl]triazol-4-yl]methylcarbamic acid is Cc1c(-c2cc(F)c(N)cc2F)ccc2c3oc(Cn4cc(CNC(=O)O)nn4)nc3c(=O)n(C3CC3)c12.

What is the InChIKey of [1-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methyl]triazol-4-yl]methylcarbamic acid?

The InChIKey is YYYZHXRTLKBCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N7O4/c1-11-14(16-6-18(27)19(28)7-17(16)26)4-5-15-22(11)34(13-2-3-13)24(35)21-23(15)38-20(30-21)10-33-9-12(31-32-33)8-29-25(36)37/h4-7,9,13,29H,2-3,8,10,28H2,1H3,(H,36,37).

What are the key properties of [1-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methyl]triazol-4-yl]methylcarbamic acid?

[1-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methyl]triazol-4-yl]methylcarbamic acid has a molecular weight of 521.48 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methyl]triazol-4-yl]methylcarbamic acid is sourced from PubChem (CID 126698049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).