4-fluoro-1-[4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]-1-hydroxycyclohexyl]-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol

C34H38F2N6O2 — CID 118917061

IUPAC4-fluoro-1-[4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]-1-hydroxycyclohexyl]-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol
SMILESOC1(C2(O)CCC(F)(CCC3c4ncccc4-c4cncn43)CC2)CCC(C(F)CC2c3ncccc3-c3cncn32)CC1
InChIInChI=1S/C34H38F2N6O2/c35-25(17-27-31-24(4-2-16-40-31)29-19-38-21-42(27)29)22-5-9-33(43,10-6-22)34(44)13-11-32(36,12-14-34)8-7-26-30-23(3-1-15-39-30)28-18-37-20-41(26)28/h1-4,15-16,18-22,25-27,43-44H,5-14,17H2
InChIKeyDUOIWNMYQKMJSM-UHFFFAOYSA-N
MW600.71 g/mol
LogP6.15
Rot. Bonds7

About 4-fluoro-1-[4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]-1-hydroxycyclohexyl]-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol

4-fluoro-1-[4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]-1-hydroxycyclohexyl]-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol (PubChem CID 118917061) has the molecular formula C34H38F2N6O2 and a molecular weight of 600.71 g/mol. Its IUPAC name is 4-fluoro-1-[4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]-1-hydroxycyclohexyl]-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-fluoro-1-[4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]-1-hydroxycyclohexyl]-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol
PubChem CID118917061
Molecular FormulaC34H38F2N6O2
Molecular Weight600.71 g/mol
Exact Mass600.30
IUPAC Name4-fluoro-1-[4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]-1-hydroxycyclohexyl]-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol
SMILESOC1(C2(O)CCC(F)(CCC3c4ncccc4-c4cncn43)CC2)CCC(C(F)CC2c3ncccc3-c3cncn32)CC1
InChIInChI=1S/C34H38F2N6O2/c35-25(17-27-31-24(4-2-16-40-31)29-19-38-21-42(27)29)22-5-9-33(43,10-6-22)34(44)13-11-32(36,12-14-34)8-7-26-30-23(3-1-15-39-30)28-18-37-20-41(26)28/h1-4,15-16,18-22,25-27,43-44H,5-14,17H2
InChIKeyDUOIWNMYQKMJSM-UHFFFAOYSA-N
XLogP6.15
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-fluoro-1-[4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]-1-hydroxycyclohexyl]-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]-1-hydroxycyclohexyl]-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol?
The IUPAC name of 4-fluoro-1-[4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]-1-hydroxycyclohexyl]-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol (CID 118917061) is 4-fluoro-1-[4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]-1-hydroxycyclohexyl]-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol.
What is the SMILES notation for 4-fluoro-1-[4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]-1-hydroxycyclohexyl]-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol?
The canonical SMILES for 4-fluoro-1-[4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]-1-hydroxycyclohexyl]-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol is OC1(C2(O)CCC(F)(CCC3c4ncccc4-c4cncn43)CC2)CCC(C(F)CC2c3ncccc3-c3cncn32)CC1.
What is the InChIKey of 4-fluoro-1-[4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]-1-hydroxycyclohexyl]-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol?
The InChIKey is DUOIWNMYQKMJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N6O2/c35-25(17-27-31-24(4-2-16-40-31)29-19-38-21-42(27)29)22-5-9-33(43,10-6-22)34(44)13-11-32(36,12-14-34)8-7-26-30-23(3-1-15-39-30)28-18-37-20-41(26)28/h1-4,15-16,18-22,25-27,43-44H,5-14,17H2.
What are the key properties of 4-fluoro-1-[4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]-1-hydroxycyclohexyl]-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol?
4-fluoro-1-[4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]-1-hydroxycyclohexyl]-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol has a molecular weight of 600.71 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]-1-hydroxycyclohexyl]-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol is sourced from PubChem (CID 118917061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).