7-iodo-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one

C19H16IN3O — CID 56967318

IUPAC7-iodo-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one
SMILESCN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(I)cc34)C21
InChIInChI=1S/C19H16IN3O/c1-22-16-5-3-2-4-13(16)19(24)23-9-8-12-14-10-11(20)6-7-15(14)21-17(12)18(22)23/h2-7,10,18,21H,8-9H2,1H3
InChIKeyXDYOPSPVHBQTNY-UHFFFAOYSA-N
MW429.26 g/mol
LogP3.92
Rot. Bonds

About 7-iodo-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one

7-iodo-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one (PubChem CID 56967318) has the molecular formula C19H16IN3O and a molecular weight of 429.26 g/mol. Its IUPAC name is 7-iodo-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one.

Molecular Properties

Compound Name7-iodo-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one
PubChem CID56967318
Molecular FormulaC19H16IN3O
Molecular Weight429.26 g/mol
Exact Mass429.03
IUPAC Name7-iodo-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one
SMILESCN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(I)cc34)C21
InChIInChI=1S/C19H16IN3O/c1-22-16-5-3-2-4-13(16)19(24)23-9-8-12-14-10-11(20)6-7-15(14)21-17(12)18(22)23/h2-7,10,18,21H,8-9H2,1H3
InChIKeyXDYOPSPVHBQTNY-UHFFFAOYSA-N
XLogP3.92
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.26
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-iodo-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one?
The IUPAC name of 7-iodo-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one (CID 56967318) is 7-iodo-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one.
What is the SMILES notation for 7-iodo-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one?
The canonical SMILES for 7-iodo-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one is CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(I)cc34)C21.
What is the InChIKey of 7-iodo-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one?
The InChIKey is XDYOPSPVHBQTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16IN3O/c1-22-16-5-3-2-4-13(16)19(24)23-9-8-12-14-10-11(20)6-7-15(14)21-17(12)18(22)23/h2-7,10,18,21H,8-9H2,1H3.
What are the key properties of 7-iodo-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one?
7-iodo-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one has a molecular weight of 429.26 g/mol, XLogP of 3.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one is sourced from PubChem (CID 56967318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).