1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;methane

C37H51FN6O — CID 158105900

IUPAC1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;methane
SMILESC.FC1(CCC2c3ncccc3-c3cncn32)CCCCC1.OC(CC1c2ncccc2-c2cncn21)C1CCCCC1.[2H]CC
InChIInChI=1S/C17H20FN3.C17H21N3O.C2H6.CH4/c18-17(7-2-1-3-8-17)9-6-14-16-13(5-4-10-20-16)15-11-19-12-21(14)15;21-16(12-5-2-1-3-6-12)9-14-17-13(7-4-8-19-17)15-10-18-11-20(14)15;1-2;/h4-5,10-12,14H,1-3,6-9H2;4,7-8,10-12,14,16,21H,1-3,5-6,9H2;1-2H3;1H4/i;;1D;
InChIKeyFPVCGJUUYQNSKO-XZVVQQHRSA-N
MW615.86 g/mol
LogP9.14
Rot. Bonds6

About 1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;methane

1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;methane (PubChem CID 158105900) has the molecular formula C37H51FN6O and a molecular weight of 615.86 g/mol. Its IUPAC name is 1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;methane.

Molecular Properties

Compound Name1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;methane
PubChem CID158105900
Molecular FormulaC37H51FN6O
Molecular Weight615.86 g/mol
Exact Mass615.42
IUPAC Name1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;methane
SMILESC.FC1(CCC2c3ncccc3-c3cncn32)CCCCC1.OC(CC1c2ncccc2-c2cncn21)C1CCCCC1.[2H]CC
InChIInChI=1S/C17H20FN3.C17H21N3O.C2H6.CH4/c18-17(7-2-1-3-8-17)9-6-14-16-13(5-4-10-20-16)15-11-19-12-21(14)15;21-16(12-5-2-1-3-6-12)9-14-17-13(7-4-8-19-17)15-10-18-11-20(14)15;1-2;/h4-5,10-12,14H,1-3,6-9H2;4,7-8,10-12,14,16,21H,1-3,5-6,9H2;1-2H3;1H4/i;;1D;
InChIKeyFPVCGJUUYQNSKO-XZVVQQHRSA-N
XLogP9.14
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.86
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;methane?
The IUPAC name of 1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;methane (CID 158105900) is 1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;methane.
What is the SMILES notation for 1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;methane?
The canonical SMILES for 1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;methane is C.FC1(CCC2c3ncccc3-c3cncn32)CCCCC1.OC(CC1c2ncccc2-c2cncn21)C1CCCCC1.[2H]CC.
What is the InChIKey of 1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;methane?
The InChIKey is FPVCGJUUYQNSKO-XZVVQQHRSA-N. The full InChI is InChI=1S/C17H20FN3.C17H21N3O.C2H6.CH4/c18-17(7-2-1-3-8-17)9-6-14-16-13(5-4-10-20-16)15-11-19-12-21(14)15;21-16(12-5-2-1-3-6-12)9-14-17-13(7-4-8-19-17)15-10-18-11-20(14)15;1-2;/h4-5,10-12,14H,1-3,6-9H2;4,7-8,10-12,14,16,21H,1-3,5-6,9H2;1-2H3;1H4/i;;1D;.
What are the key properties of 1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;methane?
1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;methane has a molecular weight of 615.86 g/mol, XLogP of 9.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;methane is sourced from PubChem (CID 158105900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).