(12R)-12-(2-iodophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one

C22H17IN2O — CID 1265552

IUPAC(12R)-12-(2-iodophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
SMILESO=C1CCCC2=C1[C@H](c1ccccc1I)c1c(ccc3ncccc13)N2
InChIInChI=1S/C22H17IN2O/c23-15-7-2-1-5-13(15)21-20-14-6-4-12-24-16(14)10-11-18(20)25-17-8-3-9-19(26)22(17)21/h1-2,4-7,10-12,21,25H,3,8-9H2/t21-/m1/s1
InChIKeyKAUQWZKYRUUTHE-OAQYLSRUSA-N
MW452.30 g/mol
LogP5.40
Rot. Bonds1

About (12R)-12-(2-iodophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one

(12R)-12-(2-iodophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one (PubChem CID 1265552) has the molecular formula C22H17IN2O and a molecular weight of 452.30 g/mol. Its IUPAC name is (12R)-12-(2-iodophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one.

Molecular Properties

Compound Name(12R)-12-(2-iodophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
PubChem CID1265552
Molecular FormulaC22H17IN2O
Molecular Weight452.30 g/mol
Exact Mass452.04
IUPAC Name(12R)-12-(2-iodophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
SMILESO=C1CCCC2=C1[C@H](c1ccccc1I)c1c(ccc3ncccc13)N2
InChIInChI=1S/C22H17IN2O/c23-15-7-2-1-5-13(15)21-20-14-6-4-12-24-16(14)10-11-18(20)25-17-8-3-9-19(26)22(17)21/h1-2,4-7,10-12,21,25H,3,8-9H2/t21-/m1/s1
InChIKeyKAUQWZKYRUUTHE-OAQYLSRUSA-N
XLogP5.40
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.30
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (12R)-12-(2-iodophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one with MolForge

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Related Compounds

(12R)-12-pyridin-4-yl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 42558693
(12R)-12-pyridin-3-yl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 714131
12-(4-bromophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 16761488
8-(2-iodophenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 2946722
(12R)-12-(4-propoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 7123706
(12S)-12-(2-chlorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 1283034
11-(4-methylphenyl)-7,8,9,11-tetrahydrocyclopenta[b][4,7]phenanthrolin-10-one
CID 71518099
(12R)-12-(2,3-dichlorophenyl)-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 1044602
7-(4-propan-2-ylphenyl)-9,10,11,12-tetrahydro-7H-benzo[b][1,7]phenanthrolin-8-one
CID 78472638
8-(2-fluorophenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 619380
(7S)-7-(1,3-benzodioxol-5-yl)-9,10,11,12-tetrahydro-7H-benzo[b][1,7]phenanthrolin-8-one
CID 1267299
(9S,12R)-12-(4-hydroxyphenyl)-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 7304716

Frequently Asked Questions

What is the IUPAC name of (12R)-12-(2-iodophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
The IUPAC name of (12R)-12-(2-iodophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one (CID 1265552) is (12R)-12-(2-iodophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one.
What is the SMILES notation for (12R)-12-(2-iodophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
The canonical SMILES for (12R)-12-(2-iodophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one is O=C1CCCC2=C1[C@H](c1ccccc1I)c1c(ccc3ncccc13)N2.
What is the InChIKey of (12R)-12-(2-iodophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
The InChIKey is KAUQWZKYRUUTHE-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H17IN2O/c23-15-7-2-1-5-13(15)21-20-14-6-4-12-24-16(14)10-11-18(20)25-17-8-3-9-19(26)22(17)21/h1-2,4-7,10-12,21,25H,3,8-9H2/t21-/m1/s1.
What are the key properties of (12R)-12-(2-iodophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
(12R)-12-(2-iodophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one has a molecular weight of 452.30 g/mol, XLogP of 5.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-(2-iodophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one is sourced from PubChem (CID 1265552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).