ethyl 8-fluoro-7-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-oxochromene-3-carboxylate

C30H31FN4O5 — CID 122663530

About ethyl 8-fluoro-7-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-oxochromene-3-carboxylate

ethyl 8-fluoro-7-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-oxochromene-3-carboxylate (PubChem CID 122663530) has the molecular formula C30H31FN4O5 and a molecular weight of 546.60 g/mol. Its IUPAC name is ethyl 8-fluoro-7-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-oxochromene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-fluoro-7-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-oxochromene-3-carboxylate
• PubChem CID: 122663530
• Molecular Formula: C30H31FN4O5
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.23
• IUPAC Name: ethyl 8-fluoro-7-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-oxochromene-3-carboxylate
• SMILES: CCOC(=O)c1cc2ccc(-c3cc4nc(C(=O)N5CCCCC[C@H]5C)cc(C5(C)CC5)n4n3)c(F)c2oc1=O
• InChI: InChI=1S/C30H31FN4O5/c1-4-39-28(37)20-14-18-9-10-19(25(31)26(18)40-29(20)38)21-16-24-32-22(15-23(35(24)33-21)30(3)11-12-30)27(36)34-13-7-5-6-8-17(34)2/h9-10,14-17H,4-8,11-13H2,1-3H3/t17-/m1/s1
• InChIKey: RDQFNEYWIJLESE-QGZVFWFLSA-N
• XLogP: 5.27
• TPSA: 107.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 8-fluoro-7-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-oxochromene-3-carboxylate?

The IUPAC name of ethyl 8-fluoro-7-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-oxochromene-3-carboxylate (CID 122663530) is ethyl 8-fluoro-7-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-oxochromene-3-carboxylate.

What is the SMILES notation for ethyl 8-fluoro-7-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-oxochromene-3-carboxylate?

The canonical SMILES for ethyl 8-fluoro-7-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-oxochromene-3-carboxylate is CCOC(=O)c1cc2ccc(-c3cc4nc(C(=O)N5CCCCC[C@H]5C)cc(C5(C)CC5)n4n3)c(F)c2oc1=O.

What is the InChIKey of ethyl 8-fluoro-7-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-oxochromene-3-carboxylate?

The InChIKey is RDQFNEYWIJLESE-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H31FN4O5/c1-4-39-28(37)20-14-18-9-10-19(25(31)26(18)40-29(20)38)21-16-24-32-22(15-23(35(24)33-21)30(3)11-12-30)27(36)34-13-7-5-6-8-17(34)2/h9-10,14-17H,4-8,11-13H2,1-3H3/t17-/m1/s1.

What are the key properties of ethyl 8-fluoro-7-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-oxochromene-3-carboxylate?

ethyl 8-fluoro-7-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-oxochromene-3-carboxylate has a molecular weight of 546.60 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-fluoro-7-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-oxochromene-3-carboxylate is sourced from PubChem (CID 122663530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).