11,13-difluoro-5,12,15-trimethyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C16H18F2N4OS — CID 167227037

IUPAC11,13-difluoro-5,12,15-trimethyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESCc1c(F)c2c3c(nc(=O)n(C)c3c1F)N1CCN(C)CC1CS2
InChIInChI=1S/C16H18F2N4OS/c1-8-11(17)13-10-14(12(8)18)24-7-9-6-20(2)4-5-22(9)15(10)19-16(23)21(13)3/h9H,4-7H2,1-3H3
InChIKeyQWLFUYALYGFOPG-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.75
Rot. Bonds

About 11,13-difluoro-5,12,15-trimethyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

11,13-difluoro-5,12,15-trimethyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (PubChem CID 167227037) has the molecular formula C16H18F2N4OS and a molecular weight of 352.41 g/mol. Its IUPAC name is 11,13-difluoro-5,12,15-trimethyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

Molecular Properties

Compound Name11,13-difluoro-5,12,15-trimethyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
PubChem CID167227037
Molecular FormulaC16H18F2N4OS
Molecular Weight352.41 g/mol
Exact Mass352.12
IUPAC Name11,13-difluoro-5,12,15-trimethyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESCc1c(F)c2c3c(nc(=O)n(C)c3c1F)N1CCN(C)CC1CS2
InChIInChI=1S/C16H18F2N4OS/c1-8-11(17)13-10-14(12(8)18)24-7-9-6-20(2)4-5-22(9)15(10)19-16(23)21(13)3/h9H,4-7H2,1-3H3
InChIKeyQWLFUYALYGFOPG-UHFFFAOYSA-N
XLogP1.75
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11,13-difluoro-5,12,15-trimethyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one with MolForge

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Related Compounds

11-fluoro-5,12,15-trimethyl-9,9-dioxo-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 167104810
14-fluoro-5,13,16-trimethyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),9,11,13,15(19)-pentaene-8,17-dione
CID 167604539
12-fluoro-16-iodo-5,10,13-trimethyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
CID 167104746
13-chloro-11-fluoro-5,12,15-trimethyl-16-methylidene-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene
CID 167538442
12-fluoro-16-iodo-5,13-dimethyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
CID 167104745
11-fluoro-15-iodo-4,5,12-trimethyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 167105075
11-chloro-5,12,15-trimethyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 167226896
12-chloro-16-iodo-5,10,13-trimethyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
CID 167104763
12,14-difluoro-16-iodo-3,5,10,13-tetramethyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
CID 167104588
11,13-difluoro-5,15-diiodo-4,9,12-trimethyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 167104607
11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 165159458
11-fluoro-3,5,9,12,15-pentamethyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 167226938

Frequently Asked Questions

What is the IUPAC name of 11,13-difluoro-5,12,15-trimethyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The IUPAC name of 11,13-difluoro-5,12,15-trimethyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (CID 167227037) is 11,13-difluoro-5,12,15-trimethyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.
What is the SMILES notation for 11,13-difluoro-5,12,15-trimethyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The canonical SMILES for 11,13-difluoro-5,12,15-trimethyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is Cc1c(F)c2c3c(nc(=O)n(C)c3c1F)N1CCN(C)CC1CS2.
What is the InChIKey of 11,13-difluoro-5,12,15-trimethyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The InChIKey is QWLFUYALYGFOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4OS/c1-8-11(17)13-10-14(12(8)18)24-7-9-6-20(2)4-5-22(9)15(10)19-16(23)21(13)3/h9H,4-7H2,1-3H3.
What are the key properties of 11,13-difluoro-5,12,15-trimethyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
11,13-difluoro-5,12,15-trimethyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one has a molecular weight of 352.41 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-difluoro-5,12,15-trimethyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is sourced from PubChem (CID 167227037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).