1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetaldehyde

C28H24ClF3N6O3 — CID 158731064

About 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetaldehyde

1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetaldehyde (PubChem CID 158731064) has the molecular formula C28H24ClF3N6O3 and a molecular weight of 584.99 g/mol. Its IUPAC name is 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158731064
• Molecular Formula: C28H24ClF3N6O3
• Molecular Weight: 584.99 g/mol
• Exact Mass: 584.16
• IUPAC Name: 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetaldehyde
• SMILES: COc1cccc(NC(=O)Nc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)c1.O=CC(F)(F)F
• InChI: InChI=1S/C26H23ClN6O2.C2HF3O/c1-35-21-7-3-6-19(14-21)31-26(34)32-23-11-10-20-13-17(23)9-8-16-4-2-5-18(12-16)30-25-28-15-22(27)24(29-20)33-25;3-2(4,5)1-6/h2-7,10-15H,8-9H2,1H3,(H2,31,32,34)(H2,28,29,30,33);1H
• InChIKey: ILCKSBCNTXRCFN-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 117.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.99
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetaldehyde (CID 158731064) is 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetaldehyde is COc1cccc(NC(=O)Nc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)c1.O=CC(F)(F)F.

What is the InChIKey of 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetaldehyde?

The InChIKey is ILCKSBCNTXRCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O2.C2HF3O/c1-35-21-7-3-6-19(14-21)31-26(34)32-23-11-10-20-13-17(23)9-8-16-4-2-5-18(12-16)30-25-28-15-22(27)24(29-20)33-25;3-2(4,5)1-6/h2-7,10-15H,8-9H2,1H3,(H2,31,32,34)(H2,28,29,30,33);1H.

What are the key properties of 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetaldehyde?

1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetaldehyde has a molecular weight of 584.99 g/mol, XLogP of 7.12, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158731064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).