8-[4-[3-(dimethylamino)propoxy]phenyl]-7-fluoro-3-methyl-4-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-2-one

C27H31FN4O3 — CID 129104274

IUPAC8-[4-[3-(dimethylamino)propoxy]phenyl]-7-fluoro-3-methyl-4-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-2-one
SMILESCN(C)CCCOc1ccc(-c2cc3c(cc2F)nc(C2CCOCC2)c2c3[nH]c(=O)n2C)cc1
InChIInChI=1S/C27H31FN4O3/c1-31(2)11-4-12-35-19-7-5-17(6-8-19)20-15-21-23(16-22(20)28)29-24(18-9-13-34-14-10-18)26-25(21)30-27(33)32(26)3/h5-8,15-16,18H,4,9-14H2,1-3H3,(H,30,33)
InChIKeyZHHPKNXOFJHDCM-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.45
Rot. Bonds7

About 8-[4-[3-(dimethylamino)propoxy]phenyl]-7-fluoro-3-methyl-4-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-2-one

8-[4-[3-(dimethylamino)propoxy]phenyl]-7-fluoro-3-methyl-4-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-2-one (PubChem CID 129104274) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is 8-[4-[3-(dimethylamino)propoxy]phenyl]-7-fluoro-3-methyl-4-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name8-[4-[3-(dimethylamino)propoxy]phenyl]-7-fluoro-3-methyl-4-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-2-one
PubChem CID129104274
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Name8-[4-[3-(dimethylamino)propoxy]phenyl]-7-fluoro-3-methyl-4-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-2-one
SMILESCN(C)CCCOc1ccc(-c2cc3c(cc2F)nc(C2CCOCC2)c2c3[nH]c(=O)n2C)cc1
InChIInChI=1S/C27H31FN4O3/c1-31(2)11-4-12-35-19-7-5-17(6-8-19)20-15-21-23(16-22(20)28)29-24(18-9-13-34-14-10-18)26-25(21)30-27(33)32(26)3/h5-8,15-16,18H,4,9-14H2,1-3H3,(H,30,33)
InChIKeyZHHPKNXOFJHDCM-UHFFFAOYSA-N
XLogP4.45
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[(3S)-oxolan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one
CID 118498749
8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-4-(4-methyloxan-4-yl)-1H-imidazo[4,5-c]quinolin-2-one
CID 118498614
3-methyl-4-(oxetan-3-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one
CID 118498599
3'-cyclopropyl-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 146481917
8-(6-butoxy-3-pyridinyl)-7-fluoro-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one
CID 163706065
8-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-4-[(1S,3S)-3-methoxycyclopentyl]-3-methyl-1H-imidazo[4,5-c]quinolin-2-one
CID 129104378
N-ethyl-N-methyl-3-[4-(oxan-4-yl)phenoxy]propan-1-amine
CID 141125876
N,N-dimethyl-2-[4-[1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenoxy]ethanamine
CID 142398441
7-[3-(dimethylamino)propoxy]-3-[4-[3-(dimethylamino)propoxy]phenyl]chromen-4-one
CID 71698611
N,N-dimethyl-3-[[5-[6-(oxan-4-yl)pyrimido[1,2-a]benzimidazol-3-yl]-2-pyridinyl]oxy]propan-1-amine
CID 142413716
4-[2-[3-(dimethylamino)propoxy]-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118489731
3-cyclopropyl-7-fluoro-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one
CID 166645391

Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-(dimethylamino)propoxy]phenyl]-7-fluoro-3-methyl-4-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 8-[4-[3-(dimethylamino)propoxy]phenyl]-7-fluoro-3-methyl-4-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-2-one (CID 129104274) is 8-[4-[3-(dimethylamino)propoxy]phenyl]-7-fluoro-3-methyl-4-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 8-[4-[3-(dimethylamino)propoxy]phenyl]-7-fluoro-3-methyl-4-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 8-[4-[3-(dimethylamino)propoxy]phenyl]-7-fluoro-3-methyl-4-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-2-one is CN(C)CCCOc1ccc(-c2cc3c(cc2F)nc(C2CCOCC2)c2c3[nH]c(=O)n2C)cc1.
What is the InChIKey of 8-[4-[3-(dimethylamino)propoxy]phenyl]-7-fluoro-3-methyl-4-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-2-one?
The InChIKey is ZHHPKNXOFJHDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-31(2)11-4-12-35-19-7-5-17(6-8-19)20-15-21-23(16-22(20)28)29-24(18-9-13-34-14-10-18)26-25(21)30-27(33)32(26)3/h5-8,15-16,18H,4,9-14H2,1-3H3,(H,30,33).
What are the key properties of 8-[4-[3-(dimethylamino)propoxy]phenyl]-7-fluoro-3-methyl-4-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-2-one?
8-[4-[3-(dimethylamino)propoxy]phenyl]-7-fluoro-3-methyl-4-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-2-one has a molecular weight of 478.57 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[3-(dimethylamino)propoxy]phenyl]-7-fluoro-3-methyl-4-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 129104274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).