[12-ethyl-6-fluoro-7,13-dimethyl-11-(trifluoromethyl)-10-oxa-2,4,8,13,16-pentazatricyclo[7.7.1.05,17]heptadeca-1,3,5(17),6,8-pentaen-3-yl]sulfanyl-dimethylphosphane

C18H24F4N5OPS — CID 170423647

IUPAC[12-ethyl-6-fluoro-7,13-dimethyl-11-(trifluoromethyl)-10-oxa-2,4,8,13,16-pentazatricyclo[7.7.1.05,17]heptadeca-1,3,5(17),6,8-pentaen-3-yl]sulfanyl-dimethylphosphane
SMILESCCC1C(C(F)(F)F)Oc2nc(C)c(F)c3nc(SP(C)C)nc(c23)NCCN1C
InChIInChI=1S/C18H24F4N5OPS/c1-6-10-14(18(20,21)22)28-16-11-13(12(19)9(2)24-16)25-17(30-29(4)5)26-15(11)23-7-8-27(10)3/h10,14H,6-8H2,1-5H3,(H,23,25,26)
InChIKeyVJHNDZMHNUWTQF-UHFFFAOYSA-N
MW465.46 g/mol
LogP4.67
Rot. Bonds3

About [12-ethyl-6-fluoro-7,13-dimethyl-11-(trifluoromethyl)-10-oxa-2,4,8,13,16-pentazatricyclo[7.7.1.05,17]heptadeca-1,3,5(17),6,8-pentaen-3-yl]sulfanyl-dimethylphosphane

[12-ethyl-6-fluoro-7,13-dimethyl-11-(trifluoromethyl)-10-oxa-2,4,8,13,16-pentazatricyclo[7.7.1.05,17]heptadeca-1,3,5(17),6,8-pentaen-3-yl]sulfanyl-dimethylphosphane (PubChem CID 170423647) has the molecular formula C18H24F4N5OPS and a molecular weight of 465.46 g/mol. Its IUPAC name is [12-ethyl-6-fluoro-7,13-dimethyl-11-(trifluoromethyl)-10-oxa-2,4,8,13,16-pentazatricyclo[7.7.1.05,17]heptadeca-1,3,5(17),6,8-pentaen-3-yl]sulfanyl-dimethylphosphane.

Molecular Properties

Compound Name[12-ethyl-6-fluoro-7,13-dimethyl-11-(trifluoromethyl)-10-oxa-2,4,8,13,16-pentazatricyclo[7.7.1.05,17]heptadeca-1,3,5(17),6,8-pentaen-3-yl]sulfanyl-dimethylphosphane
PubChem CID170423647
Molecular FormulaC18H24F4N5OPS
Molecular Weight465.46 g/mol
Exact Mass465.14
IUPAC Name[12-ethyl-6-fluoro-7,13-dimethyl-11-(trifluoromethyl)-10-oxa-2,4,8,13,16-pentazatricyclo[7.7.1.05,17]heptadeca-1,3,5(17),6,8-pentaen-3-yl]sulfanyl-dimethylphosphane
SMILESCCC1C(C(F)(F)F)Oc2nc(C)c(F)c3nc(SP(C)C)nc(c23)NCCN1C
InChIInChI=1S/C18H24F4N5OPS/c1-6-10-14(18(20,21)22)28-16-11-13(12(19)9(2)24-16)25-17(30-29(4)5)26-15(11)23-7-8-27(10)3/h10,14H,6-8H2,1-5H3,(H,23,25,26)
InChIKeyVJHNDZMHNUWTQF-UHFFFAOYSA-N
XLogP4.67
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [12-ethyl-6-fluoro-7,13-dimethyl-11-(trifluoromethyl)-10-oxa-2,4,8,13,16-pentazatricyclo[7.7.1.05,17]heptadeca-1,3,5(17),6,8-pentaen-3-yl]sulfanyl-dimethylphosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [12-ethyl-6-fluoro-7,13-dimethyl-11-(trifluoromethyl)-10-oxa-2,4,8,13,16-pentazatricyclo[7.7.1.05,17]heptadeca-1,3,5(17),6,8-pentaen-3-yl]sulfanyl-dimethylphosphane?
The IUPAC name of [12-ethyl-6-fluoro-7,13-dimethyl-11-(trifluoromethyl)-10-oxa-2,4,8,13,16-pentazatricyclo[7.7.1.05,17]heptadeca-1,3,5(17),6,8-pentaen-3-yl]sulfanyl-dimethylphosphane (CID 170423647) is [12-ethyl-6-fluoro-7,13-dimethyl-11-(trifluoromethyl)-10-oxa-2,4,8,13,16-pentazatricyclo[7.7.1.05,17]heptadeca-1,3,5(17),6,8-pentaen-3-yl]sulfanyl-dimethylphosphane.
What is the SMILES notation for [12-ethyl-6-fluoro-7,13-dimethyl-11-(trifluoromethyl)-10-oxa-2,4,8,13,16-pentazatricyclo[7.7.1.05,17]heptadeca-1,3,5(17),6,8-pentaen-3-yl]sulfanyl-dimethylphosphane?
The canonical SMILES for [12-ethyl-6-fluoro-7,13-dimethyl-11-(trifluoromethyl)-10-oxa-2,4,8,13,16-pentazatricyclo[7.7.1.05,17]heptadeca-1,3,5(17),6,8-pentaen-3-yl]sulfanyl-dimethylphosphane is CCC1C(C(F)(F)F)Oc2nc(C)c(F)c3nc(SP(C)C)nc(c23)NCCN1C.
What is the InChIKey of [12-ethyl-6-fluoro-7,13-dimethyl-11-(trifluoromethyl)-10-oxa-2,4,8,13,16-pentazatricyclo[7.7.1.05,17]heptadeca-1,3,5(17),6,8-pentaen-3-yl]sulfanyl-dimethylphosphane?
The InChIKey is VJHNDZMHNUWTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F4N5OPS/c1-6-10-14(18(20,21)22)28-16-11-13(12(19)9(2)24-16)25-17(30-29(4)5)26-15(11)23-7-8-27(10)3/h10,14H,6-8H2,1-5H3,(H,23,25,26).
What are the key properties of [12-ethyl-6-fluoro-7,13-dimethyl-11-(trifluoromethyl)-10-oxa-2,4,8,13,16-pentazatricyclo[7.7.1.05,17]heptadeca-1,3,5(17),6,8-pentaen-3-yl]sulfanyl-dimethylphosphane?
[12-ethyl-6-fluoro-7,13-dimethyl-11-(trifluoromethyl)-10-oxa-2,4,8,13,16-pentazatricyclo[7.7.1.05,17]heptadeca-1,3,5(17),6,8-pentaen-3-yl]sulfanyl-dimethylphosphane has a molecular weight of 465.46 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [12-ethyl-6-fluoro-7,13-dimethyl-11-(trifluoromethyl)-10-oxa-2,4,8,13,16-pentazatricyclo[7.7.1.05,17]heptadeca-1,3,5(17),6,8-pentaen-3-yl]sulfanyl-dimethylphosphane is sourced from PubChem (CID 170423647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).