8-[6-[3-(dimethylamino)propoxy]-2-fluoro-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one

C26H30FN5O3 — CID 118502824

IUPAC8-[6-[3-(dimethylamino)propoxy]-2-fluoro-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one
SMILESCN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n([C@H]2CCCOC2)c(=O)n4C)c(F)n1
InChIInChI=1S/C26H30FN5O3/c1-30(2)11-5-13-35-23-10-8-19(25(27)29-23)17-7-9-21-20(14-17)24-22(15-28-21)31(3)26(33)32(24)18-6-4-12-34-16-18/h7-10,14-15,18H,4-6,11-13,16H2,1-3H3/t18-/m0/s1
InChIKeySBWOIJRPFUUCGS-SFHVURJKSA-N
MW479.56 g/mol
LogP3.77
Rot. Bonds7

About 8-[6-[3-(dimethylamino)propoxy]-2-fluoro-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one

8-[6-[3-(dimethylamino)propoxy]-2-fluoro-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one (PubChem CID 118502824) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is 8-[6-[3-(dimethylamino)propoxy]-2-fluoro-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name8-[6-[3-(dimethylamino)propoxy]-2-fluoro-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one
PubChem CID118502824
Molecular FormulaC26H30FN5O3
Molecular Weight479.56 g/mol
Exact Mass479.23
IUPAC Name8-[6-[3-(dimethylamino)propoxy]-2-fluoro-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one
SMILESCN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n([C@H]2CCCOC2)c(=O)n4C)c(F)n1
InChIInChI=1S/C26H30FN5O3/c1-30(2)11-5-13-35-23-10-8-19(25(27)29-23)17-7-9-21-20(14-17)24-22(15-28-21)31(3)26(33)32(24)18-6-4-12-34-16-18/h7-10,14-15,18H,4-6,11-13,16H2,1-3H3/t18-/m0/s1
InChIKeySBWOIJRPFUUCGS-SFHVURJKSA-N
XLogP3.77
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[6-[3-(dimethylamino)propoxy]-2-fluoro-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 8-[6-[3-(dimethylamino)propoxy]-2-fluoro-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one (CID 118502824) is 8-[6-[3-(dimethylamino)propoxy]-2-fluoro-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 8-[6-[3-(dimethylamino)propoxy]-2-fluoro-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 8-[6-[3-(dimethylamino)propoxy]-2-fluoro-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one is CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n([C@H]2CCCOC2)c(=O)n4C)c(F)n1.
What is the InChIKey of 8-[6-[3-(dimethylamino)propoxy]-2-fluoro-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one?
The InChIKey is SBWOIJRPFUUCGS-SFHVURJKSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-30(2)11-5-13-35-23-10-8-19(25(27)29-23)17-7-9-21-20(14-17)24-22(15-28-21)31(3)26(33)32(24)18-6-4-12-34-16-18/h7-10,14-15,18H,4-6,11-13,16H2,1-3H3/t18-/m0/s1.
What are the key properties of 8-[6-[3-(dimethylamino)propoxy]-2-fluoro-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one?
8-[6-[3-(dimethylamino)propoxy]-2-fluoro-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one has a molecular weight of 479.56 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[3-(dimethylamino)propoxy]-2-fluoro-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 118502824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).