3-amino-N-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methyl]oxetane-3-carboxamide

C25H23F2N5O4 — CID 126697992

About 3-amino-N-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methyl]oxetane-3-carboxamide

3-amino-N-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methyl]oxetane-3-carboxamide (PubChem CID 126697992) has the molecular formula C25H23F2N5O4 and a molecular weight of 495.49 g/mol. Its IUPAC name is 3-amino-N-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methyl]oxetane-3-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methyl]oxetane-3-carboxamide
• PubChem CID: 126697992
• Molecular Formula: C25H23F2N5O4
• Molecular Weight: 495.49 g/mol
• Exact Mass: 495.17
• IUPAC Name: 3-amino-N-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methyl]oxetane-3-carboxamide
• SMILES: Cc1c(-c2cc(F)c(N)cc2F)ccc2c3oc(CNC(=O)C4(N)COC4)nc3c(=O)n(C3CC3)c12
• InChI: InChI=1S/C25H23F2N5O4/c1-11-13(15-6-17(27)18(28)7-16(15)26)4-5-14-21(11)32(12-2-3-12)23(33)20-22(14)36-19(31-20)8-30-24(34)25(29)9-35-10-25/h4-7,12H,2-3,8-10,28-29H2,1H3,(H,30,34)
• InChIKey: RILMRAPKMUNJDI-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 138.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.49
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-amino-N-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methyl]oxetane-3-carboxamide (CID 126697992) is 3-amino-N-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methyl]oxetane-3-carboxamide.

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

The canonical SMILES for 3-amino-N-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methyl]oxetane-3-carboxamide is Cc1c(-c2cc(F)c(N)cc2F)ccc2c3oc(CNC(=O)C4(N)COC4)nc3c(=O)n(C3CC3)c12.

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

The InChIKey is RILMRAPKMUNJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O4/c1-11-13(15-6-17(27)18(28)7-16(15)26)4-5-14-21(11)32(12-2-3-12)23(33)20-22(14)36-19(31-20)8-30-24(34)25(29)9-35-10-25/h4-7,12H,2-3,8-10,28-29H2,1H3,(H,30,34).

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

3-amino-N-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methyl]oxetane-3-carboxamide has a molecular weight of 495.49 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methyl]oxetane-3-carboxamide is sourced from PubChem (CID 126697992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).