[3-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C31H26ClF6N7O5 — CID 158086302

About [3-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione

[3-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 158086302) has the molecular formula C31H26ClF6N7O5 and a molecular weight of 726.03 g/mol. Its IUPAC name is [3-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

• Compound Name: [3-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• PubChem CID: 158086302
• Molecular Formula: C31H26ClF6N7O5
• Molecular Weight: 726.03 g/mol
• Exact Mass: 725.16
• IUPAC Name: [3-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• SMILES: Cc1cc(C(=O)N2CCC(COc3ccc4cc3CCc3cncc(c3)Nc3ncc(Cl)c(n3)N4)C2)no1.O=C(C(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C27H26ClN7O3.C4F6O2/c1-16-8-23(34-38-16)26(36)35-7-6-18(14-35)15-37-24-5-4-20-10-19(24)3-2-17-9-21(12-29-11-17)32-27-30-13-22(28)25(31-20)33-27;5-3(6,7)1(11)2(12)4(8,9)10/h4-5,8-13,18H,2-3,6-7,14-15H2,1H3,(H2,30,31,32,33)
• InChIKey: FNODSMGSOSZDGP-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 152.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.03
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The IUPAC name of [3-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 158086302) is [3-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

What is the SMILES notation for [3-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The canonical SMILES for [3-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione is Cc1cc(C(=O)N2CCC(COc3ccc4cc3CCc3cncc(c3)Nc3ncc(Cl)c(n3)N4)C2)no1.O=C(C(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of [3-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The InChIKey is FNODSMGSOSZDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN7O3.C4F6O2/c1-16-8-23(34-38-16)26(36)35-7-6-18(14-35)15-37-24-5-4-20-10-19(24)3-2-17-9-21(12-29-11-17)32-27-30-13-22(28)25(31-20)33-27;5-3(6,7)1(11)2(12)4(8,9)10/h4-5,8-13,18H,2-3,6-7,14-15H2,1H3,(H2,30,31,32,33);.

What are the key properties of [3-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

[3-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 726.03 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 158086302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).