1-cyclohexyl-2-(10-fluoro-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene

C34H41F3N6O+2 — CID 157180889

IUPAC1-cyclohexyl-2-(10-fluoro-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene
SMILESFc1ccc2c(n1)C(CCC1(F)CCCCC1)[n+]1c[nH]cc1-2.OC(CC1c2nc(F)ccc2-c2c[nH]c[n+]21)C1CCCCC1
InChIInChI=1S/C17H19F2N3.C17H20FN3O/c18-15-5-4-12-14-10-20-11-22(14)13(16(12)21-15)6-9-17(19)7-2-1-3-8-17;18-16-7-6-12-14-9-19-10-21(14)13(17(12)20-16)8-15(22)11-4-2-1-3-5-11/h4-5,10-11,13H,1-3,6-9H2;6-7,9-11,13,15,22H,1-5,8H2/p+2
InChIKeyRTKDFWPUAMXHLY-UHFFFAOYSA-P
MW606.74 g/mol
LogP6.60
Rot. Bonds6

About 1-cyclohexyl-2-(10-fluoro-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene

1-cyclohexyl-2-(10-fluoro-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene (PubChem CID 157180889) has the molecular formula C34H41F3N6O+2 and a molecular weight of 606.74 g/mol. Its IUPAC name is 1-cyclohexyl-2-(10-fluoro-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene.

Molecular Properties

Compound Name1-cyclohexyl-2-(10-fluoro-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene
PubChem CID157180889
Molecular FormulaC34H41F3N6O+2
Molecular Weight606.74 g/mol
Exact Mass606.33
IUPAC Name1-cyclohexyl-2-(10-fluoro-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene
SMILESFc1ccc2c(n1)C(CCC1(F)CCCCC1)[n+]1c[nH]cc1-2.OC(CC1c2nc(F)ccc2-c2c[nH]c[n+]21)C1CCCCC1
InChIInChI=1S/C17H19F2N3.C17H20FN3O/c18-15-5-4-12-14-10-20-11-22(14)13(16(12)21-15)6-9-17(19)7-2-1-3-8-17;18-16-7-6-12-14-9-19-10-21(14)13(17(12)20-16)8-15(22)11-4-2-1-3-5-11/h4-5,10-11,13H,1-3,6-9H2;6-7,9-11,13,15,22H,1-5,8H2/p+2
InChIKeyRTKDFWPUAMXHLY-UHFFFAOYSA-P
XLogP6.60
TPSA85.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.74
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(10-fluoro-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene?
The IUPAC name of 1-cyclohexyl-2-(10-fluoro-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene (CID 157180889) is 1-cyclohexyl-2-(10-fluoro-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene.
What is the SMILES notation for 1-cyclohexyl-2-(10-fluoro-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene?
The canonical SMILES for 1-cyclohexyl-2-(10-fluoro-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene is Fc1ccc2c(n1)C(CCC1(F)CCCCC1)[n+]1c[nH]cc1-2.OC(CC1c2nc(F)ccc2-c2c[nH]c[n+]21)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-(10-fluoro-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene?
The InChIKey is RTKDFWPUAMXHLY-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H19F2N3.C17H20FN3O/c18-15-5-4-12-14-10-20-11-22(14)13(16(12)21-15)6-9-17(19)7-2-1-3-8-17;18-16-7-6-12-14-9-19-10-21(14)13(17(12)20-16)8-15(22)11-4-2-1-3-5-11/h4-5,10-11,13H,1-3,6-9H2;6-7,9-11,13,15,22H,1-5,8H2/p+2.
What are the key properties of 1-cyclohexyl-2-(10-fluoro-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene?
1-cyclohexyl-2-(10-fluoro-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene has a molecular weight of 606.74 g/mol, XLogP of 6.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(10-fluoro-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1-fluorocyclohexyl)ethyl]-4,9-diaza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene is sourced from PubChem (CID 157180889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).