5-amino-6,8-difluoro-1-(2-phenylethyl)-7-(3-propan-2-yloxypropylamino)quinolin-4-one

C23H27F2N3O2 — CID 24753940

IUPAC5-amino-6,8-difluoro-1-(2-phenylethyl)-7-(3-propan-2-yloxypropylamino)quinolin-4-one
SMILESCC(C)OCCCNc1c(F)c(N)c2c(=O)ccn(CCc3ccccc3)c2c1F
InChIInChI=1S/C23H27F2N3O2/c1-15(2)30-14-6-11-27-22-19(24)21(26)18-17(29)10-13-28(23(18)20(22)25)12-9-16-7-4-3-5-8-16/h3-5,7-8,10,13,15,27H,6,9,11-12,14,26H2,1-2H3
InChIKeyIMEJQKHKIPBWQM-UHFFFAOYSA-N
MW415.48 g/mol
LogP4.33
Rot. Bonds9

About 5-amino-6,8-difluoro-1-(2-phenylethyl)-7-(3-propan-2-yloxypropylamino)quinolin-4-one

5-amino-6,8-difluoro-1-(2-phenylethyl)-7-(3-propan-2-yloxypropylamino)quinolin-4-one (PubChem CID 24753940) has the molecular formula C23H27F2N3O2 and a molecular weight of 415.48 g/mol. Its IUPAC name is 5-amino-6,8-difluoro-1-(2-phenylethyl)-7-(3-propan-2-yloxypropylamino)quinolin-4-one.

Molecular Properties

Compound Name5-amino-6,8-difluoro-1-(2-phenylethyl)-7-(3-propan-2-yloxypropylamino)quinolin-4-one
PubChem CID24753940
Molecular FormulaC23H27F2N3O2
Molecular Weight415.48 g/mol
Exact Mass415.21
IUPAC Name5-amino-6,8-difluoro-1-(2-phenylethyl)-7-(3-propan-2-yloxypropylamino)quinolin-4-one
SMILESCC(C)OCCCNc1c(F)c(N)c2c(=O)ccn(CCc3ccccc3)c2c1F
InChIInChI=1S/C23H27F2N3O2/c1-15(2)30-14-6-11-27-22-19(24)21(26)18-17(29)10-13-28(23(18)20(22)25)12-9-16-7-4-3-5-8-16/h3-5,7-8,10,13,15,27H,6,9,11-12,14,26H2,1-2H3
InChIKeyIMEJQKHKIPBWQM-UHFFFAOYSA-N
XLogP4.33
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenylethyl)-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17207061
5-amino-6,8-difluoro-1-(3-imidazol-1-ylpropyl)-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid
CID 24753944
5-amino-1-cyclopropyl-6-ethyl-8-methoxy-7-(3-phenylpropylamino)quinolin-4-one
CID 163684076
N-[2-(3-phenylpropoxy)ethyl]-3-propan-2-yloxypropan-1-amine
CID 62585001
3-acetyl-5-amino-6,8-difluoro-7-[2-(4-fluorophenyl)ethylamino]-1-propan-2-ylquinolin-4-one
CID 70670413
6-propan-2-yloxyhexylbenzene
CID 57124523
3-acetyl-5-amino-7-[2-(4-chlorophenyl)ethylamino]-6,8-difluoro-1-propan-2-ylquinolin-4-one
CID 70670420
3-[2-(3-propan-2-yloxypropylamino)ethyl]aniline
CID 82257317
N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(3-propan-2-yloxypropylamino)ethyl]-3-phenylpropanamide
CID 133238282
methyl (2S)-2-(3-phenylpropoxy)propanoate
CID 103337960
methyl (2R)-2-(3-phenylpropoxy)propanoate
CID 103337959
1-(2-methoxyethyl)-5-(3-phenylpropylamino)pyridin-2-one
CID 43733396

Frequently Asked Questions

What is the IUPAC name of 5-amino-6,8-difluoro-1-(2-phenylethyl)-7-(3-propan-2-yloxypropylamino)quinolin-4-one?
The IUPAC name of 5-amino-6,8-difluoro-1-(2-phenylethyl)-7-(3-propan-2-yloxypropylamino)quinolin-4-one (CID 24753940) is 5-amino-6,8-difluoro-1-(2-phenylethyl)-7-(3-propan-2-yloxypropylamino)quinolin-4-one.
What is the SMILES notation for 5-amino-6,8-difluoro-1-(2-phenylethyl)-7-(3-propan-2-yloxypropylamino)quinolin-4-one?
The canonical SMILES for 5-amino-6,8-difluoro-1-(2-phenylethyl)-7-(3-propan-2-yloxypropylamino)quinolin-4-one is CC(C)OCCCNc1c(F)c(N)c2c(=O)ccn(CCc3ccccc3)c2c1F.
What is the InChIKey of 5-amino-6,8-difluoro-1-(2-phenylethyl)-7-(3-propan-2-yloxypropylamino)quinolin-4-one?
The InChIKey is IMEJQKHKIPBWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O2/c1-15(2)30-14-6-11-27-22-19(24)21(26)18-17(29)10-13-28(23(18)20(22)25)12-9-16-7-4-3-5-8-16/h3-5,7-8,10,13,15,27H,6,9,11-12,14,26H2,1-2H3.
What are the key properties of 5-amino-6,8-difluoro-1-(2-phenylethyl)-7-(3-propan-2-yloxypropylamino)quinolin-4-one?
5-amino-6,8-difluoro-1-(2-phenylethyl)-7-(3-propan-2-yloxypropylamino)quinolin-4-one has a molecular weight of 415.48 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6,8-difluoro-1-(2-phenylethyl)-7-(3-propan-2-yloxypropylamino)quinolin-4-one is sourced from PubChem (CID 24753940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).