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

C16H20ClIN6O — CID 167104763

IUPAC12-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
SMILESCc1nc2c3c(nc(=O)n2I)N2CCN(C)CC2CCN(C)c3c1Cl
InChIInChI=1S/C16H20ClIN6O/c1-9-12(17)13-11-14(20-16(25)24(18)15(11)19-9)23-7-6-21(2)8-10(23)4-5-22(13)3/h10H,4-8H2,1-3H3
InChIKeyZMXNMMHQDJCDRG-UHFFFAOYSA-N
MW474.73 g/mol
LogP1.91
Rot. Bonds

About 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

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 (PubChem CID 167104763) has the molecular formula C16H20ClIN6O and a molecular weight of 474.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-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
PubChem CID167104763
Molecular FormulaC16H20ClIN6O
Molecular Weight474.73 g/mol
Exact Mass474.04
IUPAC Name12-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
SMILESCc1nc2c3c(nc(=O)n2I)N2CCN(C)CC2CCN(C)c3c1Cl
InChIInChI=1S/C16H20ClIN6O/c1-9-12(17)13-11-14(20-16(25)24(18)15(11)19-9)23-7-6-21(2)8-10(23)4-5-22(13)3/h10H,4-8H2,1-3H3
InChIKeyZMXNMMHQDJCDRG-UHFFFAOYSA-N
XLogP1.91
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.73
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-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-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
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-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-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-(2-fluoro-6-hydroxyphenyl)-10-methyl-5-prop-2-enoyl-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 165159165
11-fluoro-15-iodo-4,5,12-trimethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 167104718
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
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
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
11-chloro-3,5,12,15-tetramethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 167227012

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2c3c(nc(=O)n2I)N2CCN(C)CC2CCN(C)c3c1Cl.
What is the InChIKey of 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?
The InChIKey is ZMXNMMHQDJCDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClIN6O/c1-9-12(17)13-11-14(20-16(25)24(18)15(11)19-9)23-7-6-21(2)8-10(23)4-5-22(13)3/h10H,4-8H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 474.73 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167104763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).