6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-fluoro-N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide

C37H42BrFN6O3 — CID 158634387

IUPAC6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-fluoro-N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCCCC1=Nc2ccc(CBr)cc2CC1=O.CCCC1=Nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4F)CC3)cc2CC1=O
InChIInChI=1S/C24H28FN5O2.C13H14BrNO/c1-3-4-19-22(31)14-17-13-16(5-6-18(17)27-19)15-29-9-11-30(12-10-29)21-8-7-20(24(32)26-2)28-23(21)25;1-2-3-12-13(16)7-10-6-9(8-14)4-5-11(10)15-12/h5-8,13H,3-4,9-12,14-15H2,1-2H3,(H,26,32);4-6H,2-3,7-8H2,1H3
InChIKeyHZPAKAKFGGEHAV-UHFFFAOYSA-N
MW717.68 g/mol
LogP6.48
Rot. Bonds9

About 6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-fluoro-N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide

6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-fluoro-N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 158634387) has the molecular formula C37H42BrFN6O3 and a molecular weight of 717.68 g/mol. Its IUPAC name is 6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-fluoro-N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-fluoro-N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
PubChem CID158634387
Molecular FormulaC37H42BrFN6O3
Molecular Weight717.68 g/mol
Exact Mass716.25
IUPAC Name6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-fluoro-N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCCCC1=Nc2ccc(CBr)cc2CC1=O.CCCC1=Nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4F)CC3)cc2CC1=O
InChIInChI=1S/C24H28FN5O2.C13H14BrNO/c1-3-4-19-22(31)14-17-13-16(5-6-18(17)27-19)15-29-9-11-30(12-10-29)21-8-7-20(24(32)26-2)28-23(21)25;1-2-3-12-13(16)7-10-6-9(8-14)4-5-11(10)15-12/h5-8,13H,3-4,9-12,14-15H2,1-2H3,(H,26,32);4-6H,2-3,7-8H2,1H3
InChIKeyHZPAKAKFGGEHAV-UHFFFAOYSA-N
XLogP6.48
TPSA107.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.68
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 159964835
5-[4-[(2-ethyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 155586983
6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 155586945
6-fluoro-5-[4-[(3-fluoro-11-methyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 171545008
6-fluoro-N-methyl-5-[4-[(4-oxo-5H-[1,2]oxazolo[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 172560054
5-[4-[(2-chloro-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 171572813
ethane;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 168900115
5-[4-[(3-ethyl-5-methyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 169102592
5-[4-[(8-amino-7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 171812238
5-[4-[(3-ethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 169189566
6-fluoro-N-methyl-5-[4-[[(5R)-5-methyl-6-oxo-1,2,7-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-10-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 176874611
6-fluoro-5-[4-[(9-fluoro-4-oxo-5H-furo[2,3-c]quinolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 171572859

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-fluoro-N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of 6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-fluoro-N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (CID 158634387) is 6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-fluoro-N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-fluoro-N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-fluoro-N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide is CCCC1=Nc2ccc(CBr)cc2CC1=O.CCCC1=Nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4F)CC3)cc2CC1=O.
What is the InChIKey of 6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-fluoro-N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is HZPAKAKFGGEHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2.C13H14BrNO/c1-3-4-19-22(31)14-17-13-16(5-6-18(17)27-19)15-29-9-11-30(12-10-29)21-8-7-20(24(32)26-2)28-23(21)25;1-2-3-12-13(16)7-10-6-9(8-14)4-5-11(10)15-12/h5-8,13H,3-4,9-12,14-15H2,1-2H3,(H,26,32);4-6H,2-3,7-8H2,1H3.
What are the key properties of 6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-fluoro-N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?
6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-fluoro-N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 717.68 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-fluoro-N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 158634387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).