9-fluoro-6-methyl-2-(3H-pyridin-3-id-4-yloxy)benzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

C24H20FIrN2O3- — CID 153460844

IUPAC9-fluoro-6-methyl-2-(3H-pyridin-3-id-4-yloxy)benzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1cc2cnc(Oc3[c-]cncc3)cc2c2cc(F)ccc12.[Ir]
InChIInChI=1S/C19H12FN2O.C5H8O2.Ir/c1-12-8-13-11-22-19(23-15-4-6-21-7-5-15)10-17(13)18-9-14(20)2-3-16(12)18;1-4(6)3-5(2)7;/h2-4,6-11H,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeySXGZKZAGRPESPH-LWFKIUJUSA-N
MW595.65 g/mol
LogP5.86
Rot. Bonds3

About 9-fluoro-6-methyl-2-(3H-pyridin-3-id-4-yloxy)benzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

9-fluoro-6-methyl-2-(3H-pyridin-3-id-4-yloxy)benzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 153460844) has the molecular formula C24H20FIrN2O3- and a molecular weight of 595.65 g/mol. Its IUPAC name is 9-fluoro-6-methyl-2-(3H-pyridin-3-id-4-yloxy)benzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name9-fluoro-6-methyl-2-(3H-pyridin-3-id-4-yloxy)benzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID153460844
Molecular FormulaC24H20FIrN2O3-
Molecular Weight595.65 g/mol
Exact Mass596.11
IUPAC Name9-fluoro-6-methyl-2-(3H-pyridin-3-id-4-yloxy)benzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1cc2cnc(Oc3[c-]cncc3)cc2c2cc(F)ccc12.[Ir]
InChIInChI=1S/C19H12FN2O.C5H8O2.Ir/c1-12-8-13-11-22-19(23-15-4-6-21-7-5-15)10-17(13)18-9-14(20)2-3-16(12)18;1-4(6)3-5(2)7;/h2-4,6-11H,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeySXGZKZAGRPESPH-LWFKIUJUSA-N
XLogP5.86
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.65
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-fluoro-6-methyl-2-(3H-pyridin-3-id-4-yloxy)benzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium 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

(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-(3H-pyridin-3-id-4-yloxy)isoquinoline
CID 153460568
1-(2,4-difluorobenzene-6-id-1-yl)-6-fluoroisoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58401107
(Z)-4-hydroxypent-3-en-2-one;iridium;4-(phenoxy)benzo[f]isoquinoline
CID 153460715
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-(phenoxy)isoquinoline
CID 153460572
2-(4-fluorobenzene-6-id-1-yl)-1,3-oxazole;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59343982
(Z)-4-hydroxypent-3-en-2-one;iridium;4-(3,4,5-trimethylbenzene-6-id-1-yl)-3,8-phenanthroline
CID 168852607
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6,8-dimethyl-3-(phenoxy)benzo[g]isoquinoline;iridium
CID 153460753
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)phenanthro[9,10-c]pyridine
CID 59575301
5-tert-butyl-3-(phenoxy)benzo[g]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)oxybenzo[g]isoquinoline;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);3-(phenoxy)-4-phenylbenzo[g]isoquinoline
CID 162067354
3-(8-fluorobenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 177293444
4-hydroxypent-3-en-2-one;iridium;2-phenylpyrido[3,4-h]quinazoline
CID 161338404
6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626096

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-6-methyl-2-(3H-pyridin-3-id-4-yloxy)benzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 9-fluoro-6-methyl-2-(3H-pyridin-3-id-4-yloxy)benzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 153460844) is 9-fluoro-6-methyl-2-(3H-pyridin-3-id-4-yloxy)benzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 9-fluoro-6-methyl-2-(3H-pyridin-3-id-4-yloxy)benzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 9-fluoro-6-methyl-2-(3H-pyridin-3-id-4-yloxy)benzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1cc2cnc(Oc3[c-]cncc3)cc2c2cc(F)ccc12.[Ir].
What is the InChIKey of 9-fluoro-6-methyl-2-(3H-pyridin-3-id-4-yloxy)benzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is SXGZKZAGRPESPH-LWFKIUJUSA-N. The full InChI is InChI=1S/C19H12FN2O.C5H8O2.Ir/c1-12-8-13-11-22-19(23-15-4-6-21-7-5-15)10-17(13)18-9-14(20)2-3-16(12)18;1-4(6)3-5(2)7;/h2-4,6-11H,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 9-fluoro-6-methyl-2-(3H-pyridin-3-id-4-yloxy)benzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
9-fluoro-6-methyl-2-(3H-pyridin-3-id-4-yloxy)benzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 595.65 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-6-methyl-2-(3H-pyridin-3-id-4-yloxy)benzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 153460844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).