11-chloro-5,12,15-trimethyl-8,9-dithia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C15H17ClN4OS2 — CID 167226898

IUPAC11-chloro-5,12,15-trimethyl-8,9-dithia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESCc1cc2c3c(nc(=O)n2C)N2CCN(C)CC2SSc3c1Cl
InChIInChI=1S/C15H17ClN4OS2/c1-8-6-9-11-13(12(8)16)23-22-10-7-18(2)4-5-20(10)14(11)17-15(21)19(9)3/h6,10H,4-5,7H2,1-3H3
InChIKeyUYSSCEFCIDNVMH-UHFFFAOYSA-N
MW368.92 g/mol
LogP2.73
Rot. Bonds

About 11-chloro-5,12,15-trimethyl-8,9-dithia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

11-chloro-5,12,15-trimethyl-8,9-dithia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (PubChem CID 167226898) has the molecular formula C15H17ClN4OS2 and a molecular weight of 368.92 g/mol. Its IUPAC name is 11-chloro-5,12,15-trimethyl-8,9-dithia-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-chloro-5,12,15-trimethyl-8,9-dithia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
PubChem CID167226898
Molecular FormulaC15H17ClN4OS2
Molecular Weight368.92 g/mol
Exact Mass368.05
IUPAC Name11-chloro-5,12,15-trimethyl-8,9-dithia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESCc1cc2c3c(nc(=O)n2C)N2CCN(C)CC2SSc3c1Cl
InChIInChI=1S/C15H17ClN4OS2/c1-8-6-9-11-13(12(8)16)23-22-10-7-18(2)4-5-20(10)14(11)17-15(21)19(9)3/h6,10H,4-5,7H2,1-3H3
InChIKeyUYSSCEFCIDNVMH-UHFFFAOYSA-N
XLogP2.73
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.92
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11-chloro-5,12,15-trimethyl-8,9-dithia-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-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
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
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
11-fluoro-4,5,12,15-tetramethyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 165158825
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
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
(10S)-5-bromo-4-chloro-8,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one
CID 167173344
11-chloro-4,5,9,12,15-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 165158572
11-chloro-5,9,12,15-tetramethyl-16-methylidene-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-8-one
CID 167626499
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
1-(4-chloro-5-methylpyrimidin-2-yl)-N,4-dimethylpiperazin-2-amine
CID 154224594

Frequently Asked Questions

What is the IUPAC name of 11-chloro-5,12,15-trimethyl-8,9-dithia-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-chloro-5,12,15-trimethyl-8,9-dithia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (CID 167226898) is 11-chloro-5,12,15-trimethyl-8,9-dithia-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-chloro-5,12,15-trimethyl-8,9-dithia-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-chloro-5,12,15-trimethyl-8,9-dithia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is Cc1cc2c3c(nc(=O)n2C)N2CCN(C)CC2SSc3c1Cl.
What is the InChIKey of 11-chloro-5,12,15-trimethyl-8,9-dithia-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 UYSSCEFCIDNVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4OS2/c1-8-6-9-11-13(12(8)16)23-22-10-7-18(2)4-5-20(10)14(11)17-15(21)19(9)3/h6,10H,4-5,7H2,1-3H3.
What are the key properties of 11-chloro-5,12,15-trimethyl-8,9-dithia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
11-chloro-5,12,15-trimethyl-8,9-dithia-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 368.92 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-5,12,15-trimethyl-8,9-dithia-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 167226898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).