7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene

C19H23F2N3O — CID 118941698

IUPAC7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene
SMILESCOc1ccc2c(n1)C(CC(C)C1CCC(F)(F)CC1)n1cncc1-2
InChIInChI=1S/C19H23F2N3O/c1-12(13-5-7-19(20,21)8-6-13)9-15-18-14(3-4-17(23-18)25-2)16-10-22-11-24(15)16/h3-4,10-13,15H,5-9H2,1-2H3
InChIKeyBACXFQHTAFPBMB-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.71
Rot. Bonds4

About 7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene

7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene (PubChem CID 118941698) has the molecular formula C19H23F2N3O and a molecular weight of 347.41 g/mol. Its IUPAC name is 7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene.

Molecular Properties

Compound Name7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene
PubChem CID118941698
Molecular FormulaC19H23F2N3O
Molecular Weight347.41 g/mol
Exact Mass347.18
IUPAC Name7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene
SMILESCOc1ccc2c(n1)C(CC(C)C1CCC(F)(F)CC1)n1cncc1-2
InChIInChI=1S/C19H23F2N3O/c1-12(13-5-7-19(20,21)8-6-13)9-15-18-14(3-4-17(23-18)25-2)16-10-22-11-24(15)16/h3-4,10-13,15H,5-9H2,1-2H3
InChIKeyBACXFQHTAFPBMB-UHFFFAOYSA-N
XLogP4.71
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene?
The IUPAC name of 7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene (CID 118941698) is 7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene.
What is the SMILES notation for 7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene?
The canonical SMILES for 7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene is COc1ccc2c(n1)C(CC(C)C1CCC(F)(F)CC1)n1cncc1-2.
What is the InChIKey of 7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene?
The InChIKey is BACXFQHTAFPBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O/c1-12(13-5-7-19(20,21)8-6-13)9-15-18-14(3-4-17(23-18)25-2)16-10-22-11-24(15)16/h3-4,10-13,15H,5-9H2,1-2H3.
What are the key properties of 7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene?
7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene has a molecular weight of 347.41 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4,4-difluorocyclohexyl)propyl]-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene is sourced from PubChem (CID 118941698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).