1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-[6-(dimethylamino)pyridine-3-carbonyl]quinolin-4-one

C44H32Br2ClN7O4 — CID 159696313

IUPAC1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-[6-(dimethylamino)pyridine-3-carbonyl]quinolin-4-one
SMILESCN(C)c1ccc(C(=O)c2cn(Cc3cccc(Br)n3)c3ccccc3c2=O)cn1.O=C(c1ccc(Cl)nc1)c1cn(Cc2cccc(Br)n2)c2ccccc2c1=O
InChIInChI=1S/C23H19BrN4O2.C21H13BrClN3O2/c1-27(2)21-11-10-15(12-25-21)22(29)18-14-28(13-16-6-5-9-20(24)26-16)19-8-4-3-7-17(19)23(18)30;22-18-7-3-4-14(25-18)11-26-12-16(20(27)13-8-9-19(23)24-10-13)21(28)15-5-1-2-6-17(15)26/h3-12,14H,13H2,1-2H3;1-10,12H,11H2
InChIKeyMXBBBFRNVMNBGE-UHFFFAOYSA-N
MW918.05 g/mol
LogP8.39
Rot. Bonds9

About 1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-[6-(dimethylamino)pyridine-3-carbonyl]quinolin-4-one

1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-[6-(dimethylamino)pyridine-3-carbonyl]quinolin-4-one (PubChem CID 159696313) has the molecular formula C44H32Br2ClN7O4 and a molecular weight of 918.05 g/mol. Its IUPAC name is 1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-[6-(dimethylamino)pyridine-3-carbonyl]quinolin-4-one.

Molecular Properties

Compound Name1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-[6-(dimethylamino)pyridine-3-carbonyl]quinolin-4-one
PubChem CID159696313
Molecular FormulaC44H32Br2ClN7O4
Molecular Weight918.05 g/mol
Exact Mass915.06
IUPAC Name1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-[6-(dimethylamino)pyridine-3-carbonyl]quinolin-4-one
SMILESCN(C)c1ccc(C(=O)c2cn(Cc3cccc(Br)n3)c3ccccc3c2=O)cn1.O=C(c1ccc(Cl)nc1)c1cn(Cc2cccc(Br)n2)c2ccccc2c1=O
InChIInChI=1S/C23H19BrN4O2.C21H13BrClN3O2/c1-27(2)21-11-10-15(12-25-21)22(29)18-14-28(13-16-6-5-9-20(24)26-16)19-8-4-3-7-17(19)23(18)30;22-18-7-3-4-14(25-18)11-26-12-16(20(27)13-8-9-19(23)24-10-13)21(28)15-5-1-2-6-17(15)26/h3-12,14H,13H2,1-2H3;1-10,12H,11H2
InChIKeyMXBBBFRNVMNBGE-UHFFFAOYSA-N
XLogP8.39
TPSA132.94 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.05
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-[6-(dimethylamino)pyridine-3-carbonyl]quinolin-4-one?
The IUPAC name of 1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-[6-(dimethylamino)pyridine-3-carbonyl]quinolin-4-one (CID 159696313) is 1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-[6-(dimethylamino)pyridine-3-carbonyl]quinolin-4-one.
What is the SMILES notation for 1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-[6-(dimethylamino)pyridine-3-carbonyl]quinolin-4-one?
The canonical SMILES for 1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-[6-(dimethylamino)pyridine-3-carbonyl]quinolin-4-one is CN(C)c1ccc(C(=O)c2cn(Cc3cccc(Br)n3)c3ccccc3c2=O)cn1.O=C(c1ccc(Cl)nc1)c1cn(Cc2cccc(Br)n2)c2ccccc2c1=O.
What is the InChIKey of 1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-[6-(dimethylamino)pyridine-3-carbonyl]quinolin-4-one?
The InChIKey is MXBBBFRNVMNBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4O2.C21H13BrClN3O2/c1-27(2)21-11-10-15(12-25-21)22(29)18-14-28(13-16-6-5-9-20(24)26-16)19-8-4-3-7-17(19)23(18)30;22-18-7-3-4-14(25-18)11-26-12-16(20(27)13-8-9-19(23)24-10-13)21(28)15-5-1-2-6-17(15)26/h3-12,14H,13H2,1-2H3;1-10,12H,11H2.
What are the key properties of 1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-[6-(dimethylamino)pyridine-3-carbonyl]quinolin-4-one?
1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-[6-(dimethylamino)pyridine-3-carbonyl]quinolin-4-one has a molecular weight of 918.05 g/mol, XLogP of 8.39, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-[6-(dimethylamino)pyridine-3-carbonyl]quinolin-4-one is sourced from PubChem (CID 159696313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).