7-fluoro-1-(3-methoxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one

C28H32FN5O3 — CID 118523351

IUPAC7-fluoro-1-(3-methoxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
SMILESCOC1CC(n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(OCCCN6CCCC6)nc5)cc4c32)C1
InChIInChI=1S/C28H32FN5O3/c1-32-25-17-30-24-15-23(29)21(14-22(24)27(25)34(28(32)35)19-12-20(13-19)36-2)18-6-7-26(31-16-18)37-11-5-10-33-8-3-4-9-33/h6-7,14-17,19-20H,3-5,8-13H2,1-2H3
InChIKeyUZJSWYAKTSRJGA-UHFFFAOYSA-N
MW505.59 g/mol
LogP4.30
Rot. Bonds8

About 7-fluoro-1-(3-methoxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one

7-fluoro-1-(3-methoxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one (PubChem CID 118523351) has the molecular formula C28H32FN5O3 and a molecular weight of 505.59 g/mol. Its IUPAC name is 7-fluoro-1-(3-methoxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name7-fluoro-1-(3-methoxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
PubChem CID118523351
Molecular FormulaC28H32FN5O3
Molecular Weight505.59 g/mol
Exact Mass505.25
IUPAC Name7-fluoro-1-(3-methoxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
SMILESCOC1CC(n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(OCCCN6CCCC6)nc5)cc4c32)C1
InChIInChI=1S/C28H32FN5O3/c1-32-25-17-30-24-15-23(29)21(14-22(24)27(25)34(28(32)35)19-12-20(13-19)36-2)18-6-7-26(31-16-18)37-11-5-10-33-8-3-4-9-33/h6-7,14-17,19-20H,3-5,8-13H2,1-2H3
InChIKeyUZJSWYAKTSRJGA-UHFFFAOYSA-N
XLogP4.30
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-cyclobutyl-3-methyl-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid
CID 118523405
3-cyclopropyl-7-fluoro-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one
CID 166645391
3-[[5-(7-fluoro-3-methyl-2-oxo-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)-2-pyridinyl]oxy]propyl-methoxy-dimethylazanium
CID 126710630
8-bromo-7-fluoro-1-[(1S,3R)-3-methoxycyclopentyl]-3-methylimidazo[4,5-c]quinolin-2-one;8-bromo-7-fluoro-1-[(1R,3S)-3-methoxycyclopentyl]-3-methylimidazo[4,5-c]quinolin-2-one
CID 159491069
8-(6-butoxy-3-pyridinyl)-7-fluoro-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one
CID 163706065
10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one
CID 163217838
8-[6-[3-(azetidin-1-yl)propoxy]-3-pyridinyl]-3-ethenyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one
CID 163579124
6-[(dimethylamino)methyl]-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
CID 170104960
3,7-dimethyl-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1-propan-2-ylimidazo[4,5-c]cinnolin-2-one
CID 138494910
8-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one
CID 129104509
7-fluoro-3-methyl-8-[6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-3-pyridinyl]-1-propan-2-ylimidazo[4,5-c]cinnolin-2-one
CID 151524519
3-[[5-[7-fluoro-1-[(1S,3S)-3-methoxycyclopentyl]-3-methyl-2H-imidazo[4,5-c]quinolin-8-yl]-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine
CID 140759264

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-(3-methoxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 7-fluoro-1-(3-methoxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one (CID 118523351) is 7-fluoro-1-(3-methoxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 7-fluoro-1-(3-methoxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 7-fluoro-1-(3-methoxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one is COC1CC(n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(OCCCN6CCCC6)nc5)cc4c32)C1.
What is the InChIKey of 7-fluoro-1-(3-methoxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?
The InChIKey is UZJSWYAKTSRJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O3/c1-32-25-17-30-24-15-23(29)21(14-22(24)27(25)34(28(32)35)19-12-20(13-19)36-2)18-6-7-26(31-16-18)37-11-5-10-33-8-3-4-9-33/h6-7,14-17,19-20H,3-5,8-13H2,1-2H3.
What are the key properties of 7-fluoro-1-(3-methoxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?
7-fluoro-1-(3-methoxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one has a molecular weight of 505.59 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-(3-methoxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 118523351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).