11-[4-(difluoromethoxy)cyclohepta-1,3,5-trien-1-yl]-3-(dimethylamino)-8-thia-6,11,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one

C20H18F2N4O2S — CID 143160277

IUPAC11-[4-(difluoromethoxy)cyclohepta-1,3,5-trien-1-yl]-3-(dimethylamino)-8-thia-6,11,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one
SMILESCN(C)c1ccnc2sc3c(c12)CN=CN(C1=CC=C(OC(F)F)C=CC1)C3=O
InChIInChI=1S/C20H18F2N4O2S/c1-25(2)15-8-9-24-18-16(15)14-10-23-11-26(19(27)17(14)29-18)12-4-3-5-13(7-6-12)28-20(21)22/h3,5-9,11,20H,4,10H2,1-2H3
InChIKeyXLDDDXJQJQZCLO-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.31
Rot. Bonds4

About 11-[4-(difluoromethoxy)cyclohepta-1,3,5-trien-1-yl]-3-(dimethylamino)-8-thia-6,11,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one

11-[4-(difluoromethoxy)cyclohepta-1,3,5-trien-1-yl]-3-(dimethylamino)-8-thia-6,11,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one (PubChem CID 143160277) has the molecular formula C20H18F2N4O2S and a molecular weight of 416.45 g/mol. Its IUPAC name is 11-[4-(difluoromethoxy)cyclohepta-1,3,5-trien-1-yl]-3-(dimethylamino)-8-thia-6,11,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one.

Molecular Properties

Compound Name11-[4-(difluoromethoxy)cyclohepta-1,3,5-trien-1-yl]-3-(dimethylamino)-8-thia-6,11,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one
PubChem CID143160277
Molecular FormulaC20H18F2N4O2S
Molecular Weight416.45 g/mol
Exact Mass416.11
IUPAC Name11-[4-(difluoromethoxy)cyclohepta-1,3,5-trien-1-yl]-3-(dimethylamino)-8-thia-6,11,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one
SMILESCN(C)c1ccnc2sc3c(c12)CN=CN(C1=CC=C(OC(F)F)C=CC1)C3=O
InChIInChI=1S/C20H18F2N4O2S/c1-25(2)15-8-9-24-18-16(15)14-10-23-11-26(19(27)17(14)29-18)12-4-3-5-13(7-6-12)28-20(21)22/h3,5-9,11,20H,4,10H2,1-2H3
InChIKeyXLDDDXJQJQZCLO-UHFFFAOYSA-N
XLogP4.31
TPSA58.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-[4-(difluoromethoxy)cyclohepta-1,3,5-trien-1-yl]-3-(dimethylamino)-8-thia-6,11,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[4-(difluoromethoxy)cyclohepta-1,3,5-trien-1-yl]-3-(dimethylamino)-8-thia-6,11,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one?
The IUPAC name of 11-[4-(difluoromethoxy)cyclohepta-1,3,5-trien-1-yl]-3-(dimethylamino)-8-thia-6,11,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one (CID 143160277) is 11-[4-(difluoromethoxy)cyclohepta-1,3,5-trien-1-yl]-3-(dimethylamino)-8-thia-6,11,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one.
What is the SMILES notation for 11-[4-(difluoromethoxy)cyclohepta-1,3,5-trien-1-yl]-3-(dimethylamino)-8-thia-6,11,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one?
The canonical SMILES for 11-[4-(difluoromethoxy)cyclohepta-1,3,5-trien-1-yl]-3-(dimethylamino)-8-thia-6,11,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one is CN(C)c1ccnc2sc3c(c12)CN=CN(C1=CC=C(OC(F)F)C=CC1)C3=O.
What is the InChIKey of 11-[4-(difluoromethoxy)cyclohepta-1,3,5-trien-1-yl]-3-(dimethylamino)-8-thia-6,11,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one?
The InChIKey is XLDDDXJQJQZCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O2S/c1-25(2)15-8-9-24-18-16(15)14-10-23-11-26(19(27)17(14)29-18)12-4-3-5-13(7-6-12)28-20(21)22/h3,5-9,11,20H,4,10H2,1-2H3.
What are the key properties of 11-[4-(difluoromethoxy)cyclohepta-1,3,5-trien-1-yl]-3-(dimethylamino)-8-thia-6,11,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one?
11-[4-(difluoromethoxy)cyclohepta-1,3,5-trien-1-yl]-3-(dimethylamino)-8-thia-6,11,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one has a molecular weight of 416.45 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(difluoromethoxy)cyclohepta-1,3,5-trien-1-yl]-3-(dimethylamino)-8-thia-6,11,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one is sourced from PubChem (CID 143160277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).