7-[3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-2H-imidazol-1-yl]-2-phenylquinoline-4-carbonyl fluoride

C28H30FN5O — CID 174507817

IUPAC7-[3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-2H-imidazol-1-yl]-2-phenylquinoline-4-carbonyl fluoride
SMILESCN1CCN(C2CC(N3C=CN(c4ccc5c(C(=O)F)cc(-c6ccccc6)nc5c4)C3)C2)CC1
InChIInChI=1S/C28H30FN5O/c1-31-9-11-32(12-10-31)22-15-23(16-22)34-14-13-33(19-34)21-7-8-24-25(28(29)35)18-26(30-27(24)17-21)20-5-3-2-4-6-20/h2-8,13-14,17-18,22-23H,9-12,15-16,19H2,1H3
InChIKeyNBFQHMMYXLMMEL-UHFFFAOYSA-N
MW471.58 g/mol
LogP4.34
Rot. Bonds5

About 7-[3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-2H-imidazol-1-yl]-2-phenylquinoline-4-carbonyl fluoride

7-[3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-2H-imidazol-1-yl]-2-phenylquinoline-4-carbonyl fluoride (PubChem CID 174507817) has the molecular formula C28H30FN5O and a molecular weight of 471.58 g/mol. Its IUPAC name is 7-[3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-2H-imidazol-1-yl]-2-phenylquinoline-4-carbonyl fluoride.

Molecular Properties

Compound Name7-[3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-2H-imidazol-1-yl]-2-phenylquinoline-4-carbonyl fluoride
PubChem CID174507817
Molecular FormulaC28H30FN5O
Molecular Weight471.58 g/mol
Exact Mass471.24
IUPAC Name7-[3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-2H-imidazol-1-yl]-2-phenylquinoline-4-carbonyl fluoride
SMILESCN1CCN(C2CC(N3C=CN(c4ccc5c(C(=O)F)cc(-c6ccccc6)nc5c4)C3)C2)CC1
InChIInChI=1S/C28H30FN5O/c1-31-9-11-32(12-10-31)22-15-23(16-22)34-14-13-33(19-34)21-7-8-24-25(28(29)35)18-26(30-27(24)17-21)20-5-3-2-4-6-20/h2-8,13-14,17-18,22-23H,9-12,15-16,19H2,1H3
InChIKeyNBFQHMMYXLMMEL-UHFFFAOYSA-N
XLogP4.34
TPSA42.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

europium;2-phenylquinoline-4-carboxylic acid
CID 87730786
4-QUINOLINECARBOXYLIC ACID, 2-PHENYL-, SODIUM SALT (1:1)
CID 167996008
2-phenylquinoline-4-carboxylic acid;prop-1-ene
CID 143187114
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 31429655
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 31429653
bis(cyclopentane);bis(2-phenylquinoline-4-carboxylic acid);titanium(2+)
CID 135850214
2-(1-methylazetidin-3-yl)-1-(2-phenylquinolin-4-yl)ethanone
CID 160950285
7-chloro-2-phenylquinoline-4-carboxylic acid;deuterium monohydride;methyl 7-chloro-2-phenylquinoline-4-carboxylate
CID 159549627
1-ethenyl-3-(2-phenylquinoline-4-carbonyl)pyrrolidin-2-one
CID 17389777
N,N-dimethyl-1-[3-[3-(4-methyl-2-thiophen-2-ylquinolin-7-yl)-2H-imidazol-1-yl]cyclobutyl]methanamine
CID 141127278
2-[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylic acid
CID 124537261
[2-(4-bromophenyl)quinolin-4-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 3338926

Frequently Asked Questions

What is the IUPAC name of 7-[3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-2H-imidazol-1-yl]-2-phenylquinoline-4-carbonyl fluoride?
The IUPAC name of 7-[3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-2H-imidazol-1-yl]-2-phenylquinoline-4-carbonyl fluoride (CID 174507817) is 7-[3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-2H-imidazol-1-yl]-2-phenylquinoline-4-carbonyl fluoride.
What is the SMILES notation for 7-[3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-2H-imidazol-1-yl]-2-phenylquinoline-4-carbonyl fluoride?
The canonical SMILES for 7-[3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-2H-imidazol-1-yl]-2-phenylquinoline-4-carbonyl fluoride is CN1CCN(C2CC(N3C=CN(c4ccc5c(C(=O)F)cc(-c6ccccc6)nc5c4)C3)C2)CC1.
What is the InChIKey of 7-[3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-2H-imidazol-1-yl]-2-phenylquinoline-4-carbonyl fluoride?
The InChIKey is NBFQHMMYXLMMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O/c1-31-9-11-32(12-10-31)22-15-23(16-22)34-14-13-33(19-34)21-7-8-24-25(28(29)35)18-26(30-27(24)17-21)20-5-3-2-4-6-20/h2-8,13-14,17-18,22-23H,9-12,15-16,19H2,1H3.
What are the key properties of 7-[3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-2H-imidazol-1-yl]-2-phenylquinoline-4-carbonyl fluoride?
7-[3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-2H-imidazol-1-yl]-2-phenylquinoline-4-carbonyl fluoride has a molecular weight of 471.58 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-2H-imidazol-1-yl]-2-phenylquinoline-4-carbonyl fluoride is sourced from PubChem (CID 174507817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).