(6R)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C22H23IN2O3 — CID 1010186

IUPAC(6R)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc(I)c1O
InChIInChI=1S/C22H23IN2O3/c1-22(2)10-16-19(17(26)11-22)20(25-15-7-5-4-6-14(15)24-16)12-8-13(23)21(27)18(9-12)28-3/h4-9,20,24-25,27H,10-11H2,1-3H3/t20-/m1/s1
InChIKeyJKEZDEFIOJYTBA-HXUWFJFHSA-N
MW490.34 g/mol
LogP5.23
Rot. Bonds2

About (6R)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

(6R)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 1010186) has the molecular formula C22H23IN2O3 and a molecular weight of 490.34 g/mol. Its IUPAC name is (6R)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID1010186
Molecular FormulaC22H23IN2O3
Molecular Weight490.34 g/mol
Exact Mass490.08
IUPAC Name(6R)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc(I)c1O
InChIInChI=1S/C22H23IN2O3/c1-22(2)10-16-19(17(26)11-22)20(25-15-7-5-4-6-14(15)24-16)12-8-13(23)21(27)18(9-12)28-3/h4-9,20,24-25,27H,10-11H2,1-3H3/t20-/m1/s1
InChIKeyJKEZDEFIOJYTBA-HXUWFJFHSA-N
XLogP5.23
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.34
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6R)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-2-benzoyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 94857206
(4R)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 92838108
(6S)-6-(3-hydroxy-4-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1074950
6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2882100
(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 741919
(6S)-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 667861
6-(3-hydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2867606
6-(2-bromo-4,5-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 17062520
(6S,9S)-6-(4-hydroxy-3,5-dimethoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1039479
(6S)-6-(4-hydroxy-3-methoxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1081460
(6R)-6-(4-hydroxy-3-methoxyphenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1366869
(6S)-6-(2-bromo-4,6-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1360296

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (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) is (6R)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc(I)c1O.
What is the InChIKey of (6R)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is JKEZDEFIOJYTBA-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23IN2O3/c1-22(2)10-16-19(17(26)11-22)20(25-15-7-5-4-6-14(15)24-16)12-8-13(23)21(27)18(9-12)28-3/h4-9,20,24-25,27H,10-11H2,1-3H3/t20-/m1/s1.
What are the key properties of (6R)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
(6R)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 490.34 g/mol, XLogP of 5.23, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1010186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).