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

C29H23BrN2O2 — CID 41222093

IUPAC(8R,11R)-8-(5-bromo-2-methoxyphenyl)-11-phenyl-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
SMILESCOc1ccc(Br)cc1[C@H]1Nc2ccc3ncccc3c2C2=C1C(=O)C[C@H](c1ccccc1)C2
InChIInChI=1S/C29H23BrN2O2/c1-34-26-12-9-19(30)16-21(26)29-28-22(14-18(15-25(28)33)17-6-3-2-4-7-17)27-20-8-5-13-31-23(20)10-11-24(27)32-29/h2-13,16,18,29,32H,14-15H2,1H3/t18-,29-/m1/s1
InChIKeySPDWXCZEXRCRRP-LDLUVENISA-N
MW511.42 g/mol
LogP7.07
Rot. Bonds3

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

(8R,11R)-8-(5-bromo-2-methoxyphenyl)-11-phenyl-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one (PubChem CID 41222093) has the molecular formula C29H23BrN2O2 and a molecular weight of 511.42 g/mol. Its IUPAC name is (8R,11R)-8-(5-bromo-2-methoxyphenyl)-11-phenyl-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one.

Molecular Properties

Compound Name(8R,11R)-8-(5-bromo-2-methoxyphenyl)-11-phenyl-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
PubChem CID41222093
Molecular FormulaC29H23BrN2O2
Molecular Weight511.42 g/mol
Exact Mass510.09
IUPAC Name(8R,11R)-8-(5-bromo-2-methoxyphenyl)-11-phenyl-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
SMILESCOc1ccc(Br)cc1[C@H]1Nc2ccc3ncccc3c2C2=C1C(=O)C[C@H](c1ccccc1)C2
InChIInChI=1S/C29H23BrN2O2/c1-34-26-12-9-19(30)16-21(26)29-28-22(14-18(15-25(28)33)17-6-3-2-4-7-17)27-20-8-5-13-31-23(20)10-11-24(27)32-29/h2-13,16,18,29,32H,14-15H2,1H3/t18-,29-/m1/s1
InChIKeySPDWXCZEXRCRRP-LDLUVENISA-N
XLogP7.07
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.42
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(8S)-8-(5-bromo-2-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 41249008
(8R,11R)-8-(2,3-dichlorophenyl)-11-phenyl-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 26517398
8-(3-ethoxy-4-hydroxyphenyl)-11-phenyl-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 3941458
11-phenyl-8-(4-phenylmethoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 5171453
8-(2-methoxyphenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one
CID 2932083
5-(5-bromo-2-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 2849301
[2-methoxy-4-[(8S)-9-oxo-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-8-yl]phenyl] 4-bromobenzoate
CID 94479075
5-(4-hydroxy-3-methoxyphenyl)-2-phenyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 5062383
(2R,5S)-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1282804
(8R)-8-(2,4-dimethoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 1129925
(6R,9R)-6-(5-bromo-2-methoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084420
(8S)-8-(2,4-dimethoxyphenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one
CID 1142161

Frequently Asked Questions

What is the IUPAC name of (8R,11R)-8-(5-bromo-2-methoxyphenyl)-11-phenyl-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one?
The IUPAC name of (8R,11R)-8-(5-bromo-2-methoxyphenyl)-11-phenyl-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one (CID 41222093) is (8R,11R)-8-(5-bromo-2-methoxyphenyl)-11-phenyl-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one.
What is the SMILES notation for (8R,11R)-8-(5-bromo-2-methoxyphenyl)-11-phenyl-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one?
The canonical SMILES for (8R,11R)-8-(5-bromo-2-methoxyphenyl)-11-phenyl-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one is COc1ccc(Br)cc1[C@H]1Nc2ccc3ncccc3c2C2=C1C(=O)C[C@H](c1ccccc1)C2.
What is the InChIKey of (8R,11R)-8-(5-bromo-2-methoxyphenyl)-11-phenyl-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one?
The InChIKey is SPDWXCZEXRCRRP-LDLUVENISA-N. The full InChI is InChI=1S/C29H23BrN2O2/c1-34-26-12-9-19(30)16-21(26)29-28-22(14-18(15-25(28)33)17-6-3-2-4-7-17)27-20-8-5-13-31-23(20)10-11-24(27)32-29/h2-13,16,18,29,32H,14-15H2,1H3/t18-,29-/m1/s1.
What are the key properties of (8R,11R)-8-(5-bromo-2-methoxyphenyl)-11-phenyl-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one?
(8R,11R)-8-(5-bromo-2-methoxyphenyl)-11-phenyl-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one has a molecular weight of 511.42 g/mol, XLogP of 7.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,11R)-8-(5-bromo-2-methoxyphenyl)-11-phenyl-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one is sourced from PubChem (CID 41222093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).