[1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl] methanesulfonate

C19H23F2N3O4S — CID 130455724

IUPAC[1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl] methanesulfonate
SMILESCOc1ccc2c(n1)C(CC(OS(C)(=O)=O)C1CCC(F)(F)CC1)n1cncc1-2
InChIInChI=1S/C19H23F2N3O4S/c1-27-17-4-3-13-15-10-22-11-24(15)14(18(13)23-17)9-16(28-29(2,25)26)12-5-7-19(20,21)8-6-12/h3-4,10-12,14,16H,5-9H2,1-2H3
InChIKeyLVODBQNOGWJIHO-UHFFFAOYSA-N
MW427.47 g/mol
LogP3.42
Rot. Bonds6

About [1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl] methanesulfonate

[1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl] methanesulfonate (PubChem CID 130455724) has the molecular formula C19H23F2N3O4S and a molecular weight of 427.47 g/mol. Its IUPAC name is [1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl] methanesulfonate.

Molecular Properties

Compound Name[1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl] methanesulfonate
PubChem CID130455724
Molecular FormulaC19H23F2N3O4S
Molecular Weight427.47 g/mol
Exact Mass427.14
IUPAC Name[1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl] methanesulfonate
SMILESCOc1ccc2c(n1)C(CC(OS(C)(=O)=O)C1CCC(F)(F)CC1)n1cncc1-2
InChIInChI=1S/C19H23F2N3O4S/c1-27-17-4-3-13-15-10-22-11-24(15)14(18(13)23-17)9-16(28-29(2,25)26)12-5-7-19(20,21)8-6-12/h3-4,10-12,14,16H,5-9H2,1-2H3
InChIKeyLVODBQNOGWJIHO-UHFFFAOYSA-N
XLogP3.42
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl] methanesulfonate?
The IUPAC name of [1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl] methanesulfonate (CID 130455724) is [1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl] methanesulfonate.
What is the SMILES notation for [1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl] methanesulfonate?
The canonical SMILES for [1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl] methanesulfonate is COc1ccc2c(n1)C(CC(OS(C)(=O)=O)C1CCC(F)(F)CC1)n1cncc1-2.
What is the InChIKey of [1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl] methanesulfonate?
The InChIKey is LVODBQNOGWJIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O4S/c1-27-17-4-3-13-15-10-22-11-24(15)14(18(13)23-17)9-16(28-29(2,25)26)12-5-7-19(20,21)8-6-12/h3-4,10-12,14,16H,5-9H2,1-2H3.
What are the key properties of [1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl] methanesulfonate?
[1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl] methanesulfonate has a molecular weight of 427.47 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl] methanesulfonate is sourced from PubChem (CID 130455724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).