14-chloro-4-methyl-5-[1-(oxan-4-yl)ethyl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;einsteinium

C18H25ClEs2N6O2 — CID 142515107

About 14-chloro-4-methyl-5-[1-(oxan-4-yl)ethyl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;einsteinium

14-chloro-4-methyl-5-[1-(oxan-4-yl)ethyl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;einsteinium (PubChem CID 142515107) has the molecular formula C18H25ClEs2N6O2 and a molecular weight of 896.89 g/mol. Its IUPAC name is 14-chloro-4-methyl-5-[1-(oxan-4-yl)ethyl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;einsteinium.

Molecular Properties

• Compound Name: 14-chloro-4-methyl-5-[1-(oxan-4-yl)ethyl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;einsteinium
• PubChem CID: 142515107
• Molecular Formula: C18H25ClEs2N6O2
• Molecular Weight: 896.89 g/mol
• Exact Mass: 896.34
• IUPAC Name: 14-chloro-4-methyl-5-[1-(oxan-4-yl)ethyl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;einsteinium
• SMILES: Cc1c2c(nn1C(C)C1CCOCC1)OCCCNc1nc(ncc1Cl)N2.[Es].[Es]
• InChI: InChI=1S/C18H25ClN6O2.2Es/c1-11(13-4-8-26-9-5-13)25-12(2)15-17(24-25)27-7-3-6-20-16-14(19)10-21-18(22-15)23-16;;/h10-11,13H,3-9H2,1-2H3,(H2,20,21,22,23)
• InChIKey: GGQBYOYKKURJBJ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 86.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	896.89
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 14-chloro-4-methyl-5-[1-(oxan-4-yl)ethyl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;einsteinium?

The IUPAC name of 14-chloro-4-methyl-5-[1-(oxan-4-yl)ethyl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;einsteinium (CID 142515107) is 14-chloro-4-methyl-5-[1-(oxan-4-yl)ethyl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;einsteinium.

What is the SMILES notation for 14-chloro-4-methyl-5-[1-(oxan-4-yl)ethyl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;einsteinium?

The canonical SMILES for 14-chloro-4-methyl-5-[1-(oxan-4-yl)ethyl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;einsteinium is Cc1c2c(nn1C(C)C1CCOCC1)OCCCNc1nc(ncc1Cl)N2.[Es].[Es].

What is the InChIKey of 14-chloro-4-methyl-5-[1-(oxan-4-yl)ethyl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;einsteinium?

The InChIKey is GGQBYOYKKURJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN6O2.2Es/c1-11(13-4-8-26-9-5-13)25-12(2)15-17(24-25)27-7-3-6-20-16-14(19)10-21-18(22-15)23-16;;/h10-11,13H,3-9H2,1-2H3,(H2,20,21,22,23);;.

What are the key properties of 14-chloro-4-methyl-5-[1-(oxan-4-yl)ethyl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;einsteinium?

14-chloro-4-methyl-5-[1-(oxan-4-yl)ethyl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;einsteinium has a molecular weight of 896.89 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 14-chloro-4-methyl-5-[1-(oxan-4-yl)ethyl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;einsteinium is sourced from PubChem (CID 142515107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).