10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraene

C18H22F3N3O — CID 142610976

IUPAC10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraene
SMILESCOC1=NC2=C(CC1)c1cncn1C2CCC1(F)CCC(F)(F)CC1
InChIInChI=1S/C18H22F3N3O/c1-25-15-3-2-12-14-10-22-11-24(14)13(16(12)23-15)4-5-17(19)6-8-18(20,21)9-7-17/h10-11,13H,2-9H2,1H3
InChIKeyLPHSBSJBERWKLP-UHFFFAOYSA-N
MW353.39 g/mol
LogP4.69
Rot. Bonds3

About 10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraene

10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraene (PubChem CID 142610976) has the molecular formula C18H22F3N3O and a molecular weight of 353.39 g/mol. Its IUPAC name is 10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraene.

Molecular Properties

Compound Name10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraene
PubChem CID142610976
Molecular FormulaC18H22F3N3O
Molecular Weight353.39 g/mol
Exact Mass353.17
IUPAC Name10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraene
SMILESCOC1=NC2=C(CC1)c1cncn1C2CCC1(F)CCC(F)(F)CC1
InChIInChI=1S/C18H22F3N3O/c1-25-15-3-2-12-14-10-22-11-24(14)13(16(12)23-15)4-5-17(19)6-8-18(20,21)9-7-17/h10-11,13H,2-9H2,1H3
InChIKeyLPHSBSJBERWKLP-UHFFFAOYSA-N
XLogP4.69
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraene?
The IUPAC name of 10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraene (CID 142610976) is 10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraene.
What is the SMILES notation for 10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraene?
The canonical SMILES for 10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraene is COC1=NC2=C(CC1)c1cncn1C2CCC1(F)CCC(F)(F)CC1.
What is the InChIKey of 10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraene?
The InChIKey is LPHSBSJBERWKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O/c1-25-15-3-2-12-14-10-22-11-24(14)13(16(12)23-15)4-5-17(19)6-8-18(20,21)9-7-17/h10-11,13H,2-9H2,1H3.
What are the key properties of 10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraene?
10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraene has a molecular weight of 353.39 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraene is sourced from PubChem (CID 142610976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).