6-(4-iodophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one

C21H20INOS — CID 16566983

IUPAC6-(4-iodophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1SC2c1ccc(I)cc1
InChIInChI=1S/C21H20INOS/c1-21(2)11-16-19(17(24)12-21)20(13-7-9-14(22)10-8-13)25-18-6-4-3-5-15(18)23-16/h3-10,20,23H,11-12H2,1-2H3
InChIKeyDKIZJMLUQCPKTO-UHFFFAOYSA-N
MW461.37 g/mol
LogP6.19
Rot. Bonds1

About 6-(4-iodophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one

6-(4-iodophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one (PubChem CID 16566983) has the molecular formula C21H20INOS and a molecular weight of 461.37 g/mol. Its IUPAC name is 6-(4-iodophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one.

Molecular Properties

Compound Name6-(4-iodophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one
PubChem CID16566983
Molecular FormulaC21H20INOS
Molecular Weight461.37 g/mol
Exact Mass461.03
IUPAC Name6-(4-iodophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1SC2c1ccc(I)cc1
InChIInChI=1S/C21H20INOS/c1-21(2)11-16-19(17(24)12-21)20(13-7-9-14(22)10-8-13)25-18-6-4-3-5-15(18)23-16/h3-10,20,23H,11-12H2,1-2H3
InChIKeyDKIZJMLUQCPKTO-UHFFFAOYSA-N
XLogP6.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.37
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(4-iodophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one with MolForge

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Related Compounds

9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one
CID 16567006
(6S)-6-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one
CID 7220141
6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 3159884
(6S,9R)-9-methyl-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 7345198
(6S)-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 667861
9,9-dimethyl-6-(4-nitrosophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 89373979
(6S,9S)-6-(4-chlorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 41327060
9,9-dimethyl-6-propan-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2728747
(6R)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1010186
methyl 4-(4-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2848000
methyl (4R)-4-(4-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1101417
6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;ethanol
CID 75176321

Frequently Asked Questions

What is the IUPAC name of 6-(4-iodophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one?
The IUPAC name of 6-(4-iodophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one (CID 16566983) is 6-(4-iodophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one.
What is the SMILES notation for 6-(4-iodophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one?
The canonical SMILES for 6-(4-iodophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1SC2c1ccc(I)cc1.
What is the InChIKey of 6-(4-iodophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one?
The InChIKey is DKIZJMLUQCPKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20INOS/c1-21(2)11-16-19(17(24)12-21)20(13-7-9-14(22)10-8-13)25-18-6-4-3-5-15(18)23-16/h3-10,20,23H,11-12H2,1-2H3.
What are the key properties of 6-(4-iodophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one?
6-(4-iodophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one has a molecular weight of 461.37 g/mol, XLogP of 6.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-iodophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one is sourced from PubChem (CID 16566983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).