5-[2-[(2S)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,6-dimethylquinolin-2-one

C28H31FN4O — CID 24804943

IUPAC5-[2-[(2S)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,6-dimethylquinolin-2-one
SMILESCc1ccc2c(N3CCN(CCc4c(C)ccc5c4ccc(=O)n5C)[C@@H](C)C3)cc(F)cc2n1
InChIInChI=1S/C28H31FN4O/c1-18-5-9-26-23(8-10-28(34)31(26)4)22(18)11-12-32-13-14-33(17-20(32)3)27-16-21(29)15-25-24(27)7-6-19(2)30-25/h5-10,15-16,20H,11-14,17H2,1-4H3/t20-/m0/s1
InChIKeyXBOCLCGHZJWWCY-FQEVSTJZSA-N
MW458.58 g/mol
LogP4.60
Rot. Bonds4

About 5-[2-[(2S)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,6-dimethylquinolin-2-one

5-[2-[(2S)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,6-dimethylquinolin-2-one (PubChem CID 24804943) has the molecular formula C28H31FN4O and a molecular weight of 458.58 g/mol. Its IUPAC name is 5-[2-[(2S)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,6-dimethylquinolin-2-one.

Molecular Properties

Compound Name5-[2-[(2S)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,6-dimethylquinolin-2-one
PubChem CID24804943
Molecular FormulaC28H31FN4O
Molecular Weight458.58 g/mol
Exact Mass458.25
IUPAC Name5-[2-[(2S)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,6-dimethylquinolin-2-one
SMILESCc1ccc2c(N3CCN(CCc4c(C)ccc5c4ccc(=O)n5C)[C@@H](C)C3)cc(F)cc2n1
InChIInChI=1S/C28H31FN4O/c1-18-5-9-26-23(8-10-28(34)31(26)4)22(18)11-12-32-13-14-33(17-20(32)3)27-16-21(29)15-25-24(27)7-6-19(2)30-25/h5-10,15-16,20H,11-14,17H2,1-4H3/t20-/m0/s1
InChIKeyXBOCLCGHZJWWCY-FQEVSTJZSA-N
XLogP4.60
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 5-[2-[(2S)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,6-dimethylquinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo(h)(1,6)naphthyridin-2(1H)-one
CID 49836027
2-fluoro-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]benzamide
CID 11419978
6-methyl-5-{2-[4-(2-methyl-5-quinolinyl)-1-piperazinyl]ethyl}-3,4-dihydro-2(1H)-quinolinone
CID 24762221
1,6-Dimethyl-5-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-3,4-dihydroquinolin-2-one
CID 24804774
1,6-dimethyl-5-[2-[(2S)-2-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]quinolin-2-one
CID 24804942
N-methyl-N-(3-{2-[4-(2-methyl-5-quinolinyl)-1-piperazinyl]ethyl}phenyl)acetamide
CID 49850768
N-(3-{2-[4-(2-Methyl-5-quinolinyl)-1-piperazinyl]ethyl}phenyl)acetamide
CID 49850872
N-(3-{2-[4-(2-Methyl-5-quinolinyl)-1-piperazinyl]ethyl}phenyl)benzamide
CID 49850874
3-fluoro-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]benzamide
CID 49850877
4-fluoro-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]benzamide
CID 49850980
N-(3-{2-[4-(2-Methyl-5-quinolinyl)-1-piperazinyl]ethyl}phenyl)propanamide
CID 49852001
2-Methyl-N-(3-{2-[4-(2-methyl-5-quinolinyl)-1-piperazinyl]ethyl}phenyl)propanamide
CID 49852002

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2S)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,6-dimethylquinolin-2-one?
The IUPAC name of 5-[2-[(2S)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,6-dimethylquinolin-2-one (CID 24804943) is 5-[2-[(2S)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,6-dimethylquinolin-2-one.
What is the SMILES notation for 5-[2-[(2S)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,6-dimethylquinolin-2-one?
The canonical SMILES for 5-[2-[(2S)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,6-dimethylquinolin-2-one is Cc1ccc2c(N3CCN(CCc4c(C)ccc5c4ccc(=O)n5C)[C@@H](C)C3)cc(F)cc2n1.
What is the InChIKey of 5-[2-[(2S)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,6-dimethylquinolin-2-one?
The InChIKey is XBOCLCGHZJWWCY-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H31FN4O/c1-18-5-9-26-23(8-10-28(34)31(26)4)22(18)11-12-32-13-14-33(17-20(32)3)27-16-21(29)15-25-24(27)7-6-19(2)30-25/h5-10,15-16,20H,11-14,17H2,1-4H3/t20-/m0/s1.
What are the key properties of 5-[2-[(2S)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,6-dimethylquinolin-2-one?
5-[2-[(2S)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,6-dimethylquinolin-2-one has a molecular weight of 458.58 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2S)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,6-dimethylquinolin-2-one is sourced from PubChem (CID 24804943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).