1-cyclohexyl-2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene;methane

C39H55FN6O3 — CID 162266419

IUPAC1-cyclohexyl-2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene;methane
SMILESC.COc1cc2c(cn1)-c1cncn1C2CC(O)C1CCCCC1.COc1cc2c(cn1)-c1cncn1C2CCC1(F)CCCCC1.[2H]CC
InChIInChI=1S/C18H22FN3O.C18H23N3O2.C2H6.CH4/c1-23-17-9-13-14(10-21-17)16-11-20-12-22(16)15(13)5-8-18(19)6-3-2-4-7-18;1-23-18-7-13-14(9-20-18)16-10-19-11-21(16)15(13)8-17(22)12-5-3-2-4-6-12;1-2;/h9-12,15H,2-8H2,1H3;7,9-12,15,17,22H,2-6,8H2,1H3;1-2H3;1H4/i;;1D;
InChIKeyZZYSOLIALGZTQF-XZVVQQHRSA-N
MW675.91 g/mol
LogP9.16
Rot. Bonds8

About 1-cyclohexyl-2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene;methane

1-cyclohexyl-2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene;methane (PubChem CID 162266419) has the molecular formula C39H55FN6O3 and a molecular weight of 675.91 g/mol. Its IUPAC name is 1-cyclohexyl-2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene;methane.

Molecular Properties

Compound Name1-cyclohexyl-2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene;methane
PubChem CID162266419
Molecular FormulaC39H55FN6O3
Molecular Weight675.91 g/mol
Exact Mass675.44
IUPAC Name1-cyclohexyl-2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene;methane
SMILESC.COc1cc2c(cn1)-c1cncn1C2CC(O)C1CCCCC1.COc1cc2c(cn1)-c1cncn1C2CCC1(F)CCCCC1.[2H]CC
InChIInChI=1S/C18H22FN3O.C18H23N3O2.C2H6.CH4/c1-23-17-9-13-14(10-21-17)16-11-20-12-22(16)15(13)5-8-18(19)6-3-2-4-7-18;1-23-18-7-13-14(9-20-18)16-10-19-11-21(16)15(13)8-17(22)12-5-3-2-4-6-12;1-2;/h9-12,15H,2-8H2,1H3;7,9-12,15,17,22H,2-6,8H2,1H3;1-2H3;1H4/i;;1D;
InChIKeyZZYSOLIALGZTQF-XZVVQQHRSA-N
XLogP9.16
TPSA100.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.91
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-cyclohexyl-2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene;methane?
The IUPAC name of 1-cyclohexyl-2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene;methane (CID 162266419) is 1-cyclohexyl-2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene;methane.
What is the SMILES notation for 1-cyclohexyl-2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene;methane?
The canonical SMILES for 1-cyclohexyl-2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene;methane is C.COc1cc2c(cn1)-c1cncn1C2CC(O)C1CCCCC1.COc1cc2c(cn1)-c1cncn1C2CCC1(F)CCCCC1.[2H]CC.
What is the InChIKey of 1-cyclohexyl-2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene;methane?
The InChIKey is ZZYSOLIALGZTQF-XZVVQQHRSA-N. The full InChI is InChI=1S/C18H22FN3O.C18H23N3O2.C2H6.CH4/c1-23-17-9-13-14(10-21-17)16-11-20-12-22(16)15(13)5-8-18(19)6-3-2-4-7-18;1-23-18-7-13-14(9-20-18)16-10-19-11-21(16)15(13)8-17(22)12-5-3-2-4-6-12;1-2;/h9-12,15H,2-8H2,1H3;7,9-12,15,17,22H,2-6,8H2,1H3;1-2H3;1H4/i;;1D;.
What are the key properties of 1-cyclohexyl-2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene;methane?
1-cyclohexyl-2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene;methane has a molecular weight of 675.91 g/mol, XLogP of 9.16, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene;methane is sourced from PubChem (CID 162266419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).