calcium;(4-cyano-3-fluorophenyl)boronic acid;3-(4-cyano-3-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;cyclopropanamine;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-cyano-3-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;dichloride

C55H64BBrCaCl2F3N11O10 — CID 159202061

About calcium;(4-cyano-3-fluorophenyl)boronic acid;3-(4-cyano-3-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;cyclopropanamine;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-cyano-3-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;dichloride

calcium;(4-cyano-3-fluorophenyl)boronic acid;3-(4-cyano-3-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;cyclopropanamine;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-cyano-3-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;dichloride (PubChem CID 159202061) has the molecular formula C55H64BBrCaCl2F3N11O10 and a molecular weight of 1297.88 g/mol. Its IUPAC name is calcium;(4-cyano-3-fluorophenyl)boronic acid;3-(4-cyano-3-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;cyclopropanamine;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-cyano-3-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;dichloride.

Molecular Properties

• Compound Name: calcium;(4-cyano-3-fluorophenyl)boronic acid;3-(4-cyano-3-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;cyclopropanamine;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-cyano-3-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;dichloride
• PubChem CID: 159202061
• Molecular Formula: C55H64BBrCaCl2F3N11O10
• Molecular Weight: 1297.88 g/mol
• Exact Mass: 1295.31
• IUPAC Name: calcium;(4-cyano-3-fluorophenyl)boronic acid;3-(4-cyano-3-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;cyclopropanamine;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-cyano-3-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;dichloride
• SMILES: C.C.C.CCOC(=O)c1nn2c(c1-c1ccc(C#N)c(F)c1)OCCC2.CCOC(=O)c1nn2c(c1Br)OCCC2.N#Cc1ccc(-c2c(C(=O)NC3CC3)nn3c2OCCC3)cc1F.N#Cc1ccc(B(O)O)cc1F.NC1CC1.[Ca+2].[Cl-].[Cl-]
• InChI: InChI=1S/C17H15FN4O2.C16H14FN3O3.C9H11BrN2O3.C7H5BFNO2.C3H7N.3CH4.Ca.2ClH/c18-13-8-10(2-3-11(13)9-19)14-15(16(23)20-12-4-5-12)21-22-6-1-7-24-17(14)22;1-2-22-16(21)14-13(15-20(19-14)6-3-7-23-15)10-4-5-11(9-18)12(17)8-10;1-2-14-9(13)7-6(10)8-12(11-7)4-3-5-15-8;9-7-3-6(8(11)12)2-1-5(7)4-10;4-3-1-2-3;;;;;;/h2-3,8,12H,1,4-7H2,(H,20,23);4-5,8H,2-3,6-7H2,1H3;2-5H2,1H3;1-3,11-12H;3H,1-2,4H2;3*1H4;;2*1H/q;;;;;;;;+2;;/p-2
• InChIKey: KPKLRGXNFURRSK-UHFFFAOYSA-L
• XLogP: 1.38
• TPSA: 300.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1297.88
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of calcium;(4-cyano-3-fluorophenyl)boronic acid;3-(4-cyano-3-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;cyclopropanamine;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-cyano-3-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;dichloride?

The IUPAC name of calcium;(4-cyano-3-fluorophenyl)boronic acid;3-(4-cyano-3-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;cyclopropanamine;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-cyano-3-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;dichloride (CID 159202061) is calcium;(4-cyano-3-fluorophenyl)boronic acid;3-(4-cyano-3-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;cyclopropanamine;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-cyano-3-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;dichloride.

What is the SMILES notation for calcium;(4-cyano-3-fluorophenyl)boronic acid;3-(4-cyano-3-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;cyclopropanamine;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-cyano-3-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;dichloride?

The canonical SMILES for calcium;(4-cyano-3-fluorophenyl)boronic acid;3-(4-cyano-3-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;cyclopropanamine;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-cyano-3-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;dichloride is C.C.C.CCOC(=O)c1nn2c(c1-c1ccc(C#N)c(F)c1)OCCC2.CCOC(=O)c1nn2c(c1Br)OCCC2.N#Cc1ccc(-c2c(C(=O)NC3CC3)nn3c2OCCC3)cc1F.N#Cc1ccc(B(O)O)cc1F.NC1CC1.[Ca+2].[Cl-].[Cl-].

What is the InChIKey of calcium;(4-cyano-3-fluorophenyl)boronic acid;3-(4-cyano-3-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;cyclopropanamine;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-cyano-3-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;dichloride?

The InChIKey is KPKLRGXNFURRSK-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H15FN4O2.C16H14FN3O3.C9H11BrN2O3.C7H5BFNO2.C3H7N.3CH4.Ca.2ClH/c18-13-8-10(2-3-11(13)9-19)14-15(16(23)20-12-4-5-12)21-22-6-1-7-24-17(14)22;1-2-22-16(21)14-13(15-20(19-14)6-3-7-23-15)10-4-5-11(9-18)12(17)8-10;1-2-14-9(13)7-6(10)8-12(11-7)4-3-5-15-8;9-7-3-6(8(11)12)2-1-5(7)4-10;4-3-1-2-3;;;;;;/h2-3,8,12H,1,4-7H2,(H,20,23);4-5,8H,2-3,6-7H2,1H3;2-5H2,1H3;1-3,11-12H;3H,1-2,4H2;3*1H4;;2*1H/q;;;;;;;;+2;;/p-2.

What are the key properties of calcium;(4-cyano-3-fluorophenyl)boronic acid;3-(4-cyano-3-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;cyclopropanamine;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-cyano-3-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;dichloride?

calcium;(4-cyano-3-fluorophenyl)boronic acid;3-(4-cyano-3-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;cyclopropanamine;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-cyano-3-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;dichloride has a molecular weight of 1297.88 g/mol, XLogP of 1.38, 9 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;(4-cyano-3-fluorophenyl)boronic acid;3-(4-cyano-3-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;cyclopropanamine;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-cyano-3-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;dichloride is sourced from PubChem (CID 159202061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).