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)ethanol

C18H21F2N3O2 — CID 118916958

IUPAC1-(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)ethanol
SMILESCOc1ccc2c(n1)C(CC(O)C1CCC(F)(F)CC1)n1cncc1-2
InChIInChI=1S/C18H21F2N3O2/c1-25-16-3-2-12-14-9-21-10-23(14)13(17(12)22-16)8-15(24)11-4-6-18(19,20)7-5-11/h2-3,9-11,13,15,24H,4-8H2,1H3
InChIKeyUGTSPGKXMUGMML-UHFFFAOYSA-N
MW349.38 g/mol
LogP3.43
Rot. Bonds4

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)ethanol

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)ethanol (PubChem CID 118916958) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 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)ethanol.

Molecular Properties

Compound Name1-(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)ethanol
PubChem CID118916958
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Name1-(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)ethanol
SMILESCOc1ccc2c(n1)C(CC(O)C1CCC(F)(F)CC1)n1cncc1-2
InChIInChI=1S/C18H21F2N3O2/c1-25-16-3-2-12-14-9-21-10-23(14)13(17(12)22-16)8-15(24)11-4-6-18(19,20)7-5-11/h2-3,9-11,13,15,24H,4-8H2,1H3
InChIKeyUGTSPGKXMUGMML-UHFFFAOYSA-N
XLogP3.43
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)ethanol 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)ethanol?
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)ethanol (CID 118916958) 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)ethanol.
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)ethanol?
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)ethanol is COc1ccc2c(n1)C(CC(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)ethanol?
The InChIKey is UGTSPGKXMUGMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c1-25-16-3-2-12-14-9-21-10-23(14)13(17(12)22-16)8-15(24)11-4-6-18(19,20)7-5-11/h2-3,9-11,13,15,24H,4-8H2,1H3.
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)ethanol?
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)ethanol has a molecular weight of 349.38 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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)ethanol is sourced from PubChem (CID 118916958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).