17,19-diiodo-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one

C18H12I2N2O2 — CID 122185177

IUPAC17,19-diiodo-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
SMILESO=C1c2cc(I)cc(I)c2OC2c3[nH]c4ccccc4c3CCN12
InChIInChI=1S/C18H12I2N2O2/c19-9-7-12-16(13(20)8-9)24-18-15-11(5-6-22(18)17(12)23)10-3-1-2-4-14(10)21-15/h1-4,7-8,18,21H,5-6H2
InChIKeyLMSYQMMIVBHRDR-UHFFFAOYSA-N
MW542.11 g/mol
LogP4.47
Rot. Bonds

About 17,19-diiodo-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one

17,19-diiodo-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one (PubChem CID 122185177) has the molecular formula C18H12I2N2O2 and a molecular weight of 542.11 g/mol. Its IUPAC name is 17,19-diiodo-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one.

Molecular Properties

Compound Name17,19-diiodo-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
PubChem CID122185177
Molecular FormulaC18H12I2N2O2
Molecular Weight542.11 g/mol
Exact Mass541.90
IUPAC Name17,19-diiodo-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
SMILESO=C1c2cc(I)cc(I)c2OC2c3[nH]c4ccccc4c3CCN12
InChIInChI=1S/C18H12I2N2O2/c19-9-7-12-16(13(20)8-9)24-18-15-11(5-6-22(18)17(12)23)10-3-1-2-4-14(10)21-15/h1-4,7-8,18,21H,5-6H2
InChIKeyLMSYQMMIVBHRDR-UHFFFAOYSA-N
XLogP4.47
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.11
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 17,19-diiodo-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one with MolForge

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Related Compounds

18-(dipropylamino)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 86293922
17-(ethylamino)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 122185189
16-methyl-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 122185179
7,19-dimethoxy-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one
CID 122185180
7-methoxy-19-methyl-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one
CID 86294105
17-fluoro-21-thia-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 86294695
4-methylidene-3-oxa-7,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene
CID 134946779
(2S,4S)-4-(1-hydroxy-2-methylpropan-2-yl)-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-5-one
CID 10902661
4-iodo-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)benzenesulfonamide
CID 170561065
17,19-dioxa-3,13-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,20]tetracosa-2(10),4,6,8,15(23),16(20),21-heptaen-14-one
CID 102270496
21-(4-methylphenyl)-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 171356147
21-(4-chlorophenyl)-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 171356450

Frequently Asked Questions

What is the IUPAC name of 17,19-diiodo-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one?
The IUPAC name of 17,19-diiodo-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one (CID 122185177) is 17,19-diiodo-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one.
What is the SMILES notation for 17,19-diiodo-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one?
The canonical SMILES for 17,19-diiodo-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one is O=C1c2cc(I)cc(I)c2OC2c3[nH]c4ccccc4c3CCN12.
What is the InChIKey of 17,19-diiodo-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one?
The InChIKey is LMSYQMMIVBHRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12I2N2O2/c19-9-7-12-16(13(20)8-9)24-18-15-11(5-6-22(18)17(12)23)10-3-1-2-4-14(10)21-15/h1-4,7-8,18,21H,5-6H2.
What are the key properties of 17,19-diiodo-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one?
17,19-diiodo-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one has a molecular weight of 542.11 g/mol, XLogP of 4.47, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-diiodo-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one is sourced from PubChem (CID 122185177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).