4-fluoro-N-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]benzamide

C22H22FN3O2 — CID 174552293

IUPAC4-fluoro-N-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]benzamide
SMILES[H]/N=C(/c1cc(C)nc2cc(NC(=O)c3ccc(F)cc3)ccc12)[C@H](CC)CO
InChIInChI=1S/C22H22FN3O2/c1-3-14(12-27)21(24)19-10-13(2)25-20-11-17(8-9-18(19)20)26-22(28)15-4-6-16(23)7-5-15/h4-11,14,24,27H,3,12H2,1-2H3,(H,26,28)/b24-21+/t14-/m1/s1
InChIKeyVMHIFOVBTLRQEH-RNJOOVFYSA-N
MW379.44 g/mol
LogP4.32
Rot. Bonds6

About 4-fluoro-N-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]benzamide

4-fluoro-N-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]benzamide (PubChem CID 174552293) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-fluoro-N-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]benzamide
PubChem CID174552293
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name4-fluoro-N-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]benzamide
SMILES[H]/N=C(/c1cc(C)nc2cc(NC(=O)c3ccc(F)cc3)ccc12)[C@H](CC)CO
InChIInChI=1S/C22H22FN3O2/c1-3-14(12-27)21(24)19-10-13(2)25-20-11-17(8-9-18(19)20)26-22(28)15-4-6-16(23)7-5-15/h4-11,14,24,27H,3,12H2,1-2H3,(H,26,28)/b24-21+/t14-/m1/s1
InChIKeyVMHIFOVBTLRQEH-RNJOOVFYSA-N
XLogP4.32
TPSA86.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2R)-2-(methoxymethyl)butanimidoyl]-2-methylquinolin-7-yl]propanamide
CID 174537848
N-(3-acetylphenyl)-7-fluoro-2-methylquinoline-4-carboxamide
CID 46422715
N-(4-butanimidoyl-2-methylquinolin-7-yl)-3-methylbutanamide
CID 174552364
5-[[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]oxymethyl]pyridine-2-carbonitrile
CID 174457057
N-(4-benzamido-2,5-diethoxyphenyl)-7-fluoro-2-methylquinoline-4-carboxamide
CID 46686426
3-[[4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoyl]amino]propanoic acid
CID 108802578
6-fluoro-N'-(4-fluorobenzoyl)-2-methylquinoline-4-carbohydrazide
CID 4732337
butyl 4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoate
CID 108802532
N-[(3-acetamidophenyl)methyl]-7-fluoro-2-methylquinoline-4-carboxamide
CID 39575257
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-2-methylquinoline-4-carboxamide
CID 46686688
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-fluorobenzamide
CID 24591939
7-fluoro-N-[(2R)-1-imidazol-1-ylbutan-2-yl]-2-methylquinoline-4-carboxamide
CID 96573373

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]benzamide (CID 174552293) is 4-fluoro-N-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]benzamide is [H]/N=C(/c1cc(C)nc2cc(NC(=O)c3ccc(F)cc3)ccc12)[C@H](CC)CO.
What is the InChIKey of 4-fluoro-N-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]benzamide?
The InChIKey is VMHIFOVBTLRQEH-RNJOOVFYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-3-14(12-27)21(24)19-10-13(2)25-20-11-17(8-9-18(19)20)26-22(28)15-4-6-16(23)7-5-15/h4-11,14,24,27H,3,12H2,1-2H3,(H,26,28)/b24-21+/t14-/m1/s1.
What are the key properties of 4-fluoro-N-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]benzamide?
4-fluoro-N-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]benzamide has a molecular weight of 379.44 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]benzamide is sourced from PubChem (CID 174552293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).