(8S)-8-(5-bromo-2-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one

C23H19BrN2O2 — CID 41249008

IUPAC(8S)-8-(5-bromo-2-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
SMILESCOc1ccc(Br)cc1[C@@H]1Nc2ccc3ncccc3c2C2=C1C(=O)CCC2
InChIInChI=1S/C23H19BrN2O2/c1-28-20-10-7-13(24)12-16(20)23-22-15(4-2-6-19(22)27)21-14-5-3-11-25-17(14)8-9-18(21)26-23/h3,5,7-12,23,26H,2,4,6H2,1H3/t23-/m0/s1
InChIKeyIOJWAUVDOMDKPJ-QHCPKHFHSA-N
MW435.32 g/mol
LogP5.68
Rot. Bonds2

About (8S)-8-(5-bromo-2-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one

(8S)-8-(5-bromo-2-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one (PubChem CID 41249008) has the molecular formula C23H19BrN2O2 and a molecular weight of 435.32 g/mol. Its IUPAC name is (8S)-8-(5-bromo-2-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one.

Molecular Properties

Compound Name(8S)-8-(5-bromo-2-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
PubChem CID41249008
Molecular FormulaC23H19BrN2O2
Molecular Weight435.32 g/mol
Exact Mass434.06
IUPAC Name(8S)-8-(5-bromo-2-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
SMILESCOc1ccc(Br)cc1[C@@H]1Nc2ccc3ncccc3c2C2=C1C(=O)CCC2
InChIInChI=1S/C23H19BrN2O2/c1-28-20-10-7-13(24)12-16(20)23-22-15(4-2-6-19(22)27)21-14-5-3-11-25-17(14)8-9-18(21)26-23/h3,5,7-12,23,26H,2,4,6H2,1H3/t23-/m0/s1
InChIKeyIOJWAUVDOMDKPJ-QHCPKHFHSA-N
XLogP5.68
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.32
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8S)-8-(5-bromo-2-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one with MolForge

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Related Compounds

(8R)-8-(2,4-dimethoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 1129925
5-(5-bromo-2-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 2849301
(8R,11R)-8-(5-bromo-2-methoxyphenyl)-11-phenyl-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 41222093
[2-methoxy-4-[(8S)-9-oxo-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-8-yl]phenyl] 4-bromobenzoate
CID 94479075
(8R)-8-(4-hydroxy-3-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 1076286
(8R)-8-(4-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 1142176
8-(2-fluorophenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 619380
8-(2-iodophenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 2946722
8-(4-hydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 2833824
(8S)-8-(4-hydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 704867
(8R)-8-(3-ethoxy-4-hydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 2052566
8-(2-methoxyphenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one
CID 2932083

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(5-bromo-2-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one?
The IUPAC name of (8S)-8-(5-bromo-2-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one (CID 41249008) is (8S)-8-(5-bromo-2-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one.
What is the SMILES notation for (8S)-8-(5-bromo-2-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one?
The canonical SMILES for (8S)-8-(5-bromo-2-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one is COc1ccc(Br)cc1[C@@H]1Nc2ccc3ncccc3c2C2=C1C(=O)CCC2.
What is the InChIKey of (8S)-8-(5-bromo-2-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one?
The InChIKey is IOJWAUVDOMDKPJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H19BrN2O2/c1-28-20-10-7-13(24)12-16(20)23-22-15(4-2-6-19(22)27)21-14-5-3-11-25-17(14)8-9-18(21)26-23/h3,5,7-12,23,26H,2,4,6H2,1H3/t23-/m0/s1.
What are the key properties of (8S)-8-(5-bromo-2-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one?
(8S)-8-(5-bromo-2-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one has a molecular weight of 435.32 g/mol, XLogP of 5.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(5-bromo-2-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one is sourced from PubChem (CID 41249008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).