12-(5-bromo-2-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one

C23H20BrN3O — CID 140930889

IUPAC12-(5-bromo-2-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3ncccc3c1C2c1ccc(Br)cn1
InChIInChI=1S/C23H20BrN3O/c1-23(2)10-18-21(19(28)11-23)22(16-6-5-13(24)12-26-16)20-14-4-3-9-25-15(14)7-8-17(20)27-18/h3-9,12,22,27H,10-11H2,1-2H3
InChIKeyUNAPBUZECJPZDM-UHFFFAOYSA-N
MW434.34 g/mol
LogP5.59
Rot. Bonds1

About 12-(5-bromo-2-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one

12-(5-bromo-2-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one (PubChem CID 140930889) has the molecular formula C23H20BrN3O and a molecular weight of 434.34 g/mol. Its IUPAC name is 12-(5-bromo-2-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one.

Molecular Properties

Compound Name12-(5-bromo-2-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
PubChem CID140930889
Molecular FormulaC23H20BrN3O
Molecular Weight434.34 g/mol
Exact Mass433.08
IUPAC Name12-(5-bromo-2-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3ncccc3c1C2c1ccc(Br)cn1
InChIInChI=1S/C23H20BrN3O/c1-23(2)10-18-21(19(28)11-23)22(16-6-5-13(24)12-26-16)20-14-4-3-9-25-15(14)7-8-17(20)27-18/h3-9,12,22,27H,10-11H2,1-2H3
InChIKeyUNAPBUZECJPZDM-UHFFFAOYSA-N
XLogP5.59
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.34
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 12-(5-bromo-2-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one with MolForge

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Related Compounds

12-(5-chloro-2-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 145288371
12-(6-bromo-3-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 140930926
(12S)-9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 7480480
(12S)-12-(2-chlorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 1283034
(12R)-12-(4-ethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 1044528
(12S)-12-(3,4-dimethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 1265819
9,9-dimethyl-12-[3-(trifluoromethyl)phenyl]-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 140930883
9,9-dimethyl-12-(3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 4583101
12-(4-bromophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[j][1,7]phenanthrolin-11-one
CID 139235282
12-(4-bromophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 16761488
(12R)-12-pyridin-4-yl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 42558693
11-(4-methylphenyl)-7,8,9,11-tetrahydrocyclopenta[b][4,7]phenanthrolin-10-one
CID 71518099

Frequently Asked Questions

What is the IUPAC name of 12-(5-bromo-2-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one?
The IUPAC name of 12-(5-bromo-2-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one (CID 140930889) is 12-(5-bromo-2-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one.
What is the SMILES notation for 12-(5-bromo-2-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one?
The canonical SMILES for 12-(5-bromo-2-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one is CC1(C)CC(=O)C2=C(C1)Nc1ccc3ncccc3c1C2c1ccc(Br)cn1.
What is the InChIKey of 12-(5-bromo-2-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one?
The InChIKey is UNAPBUZECJPZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O/c1-23(2)10-18-21(19(28)11-23)22(16-6-5-13(24)12-26-16)20-14-4-3-9-25-15(14)7-8-17(20)27-18/h3-9,12,22,27H,10-11H2,1-2H3.
What are the key properties of 12-(5-bromo-2-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one?
12-(5-bromo-2-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one has a molecular weight of 434.34 g/mol, XLogP of 5.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(5-bromo-2-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one is sourced from PubChem (CID 140930889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).