3-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]-7-fluoro-1-(2-methylpropyl)quinolin-2-one

C23H25FN2O3 — CID 45223642

IUPAC3-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]-7-fluoro-1-(2-methylpropyl)quinolin-2-one
SMILESCC(C)Cn1c(=O)c(CNCC2COc3ccccc3O2)cc2ccc(F)cc21
InChIInChI=1S/C23H25FN2O3/c1-15(2)13-26-20-10-18(24)8-7-16(20)9-17(23(26)27)11-25-12-19-14-28-21-5-3-4-6-22(21)29-19/h3-10,15,19,25H,11-14H2,1-2H3
InChIKeyNPCPZTJNBDRFHM-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.73
Rot. Bonds6

About 3-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]-7-fluoro-1-(2-methylpropyl)quinolin-2-one

3-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]-7-fluoro-1-(2-methylpropyl)quinolin-2-one (PubChem CID 45223642) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is 3-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]-7-fluoro-1-(2-methylpropyl)quinolin-2-one.

Molecular Properties

Compound Name3-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]-7-fluoro-1-(2-methylpropyl)quinolin-2-one
PubChem CID45223642
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name3-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]-7-fluoro-1-(2-methylpropyl)quinolin-2-one
SMILESCC(C)Cn1c(=O)c(CNCC2COc3ccccc3O2)cc2ccc(F)cc21
InChIInChI=1S/C23H25FN2O3/c1-15(2)13-26-20-10-18(24)8-7-16(20)9-17(23(26)27)11-25-12-19-14-28-21-5-3-4-6-22(21)29-19/h3-10,15,19,25H,11-14H2,1-2H3
InChIKeyNPCPZTJNBDRFHM-UHFFFAOYSA-N
XLogP3.73
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]-7-fluoro-1-(2-methylpropyl)quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-chloroprop-2-enyl)-3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-7-methylquinolin-2-one
CID 42540532
5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-1-(4-fluorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135993671
N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 115761415
N-[(3,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 43182098
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine;hydrochloride
CID 47008140
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-ethoxyphenyl)methyl]methanamine
CID 78804473
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-propan-2-ylethane-1,2-diamine
CID 113405291
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine chloride
CID 53351720
1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[6-(4-fluorophenyl)tetrazolo[1,5-a]pyridin-8-yl]methyl]methanamine
CID 95852032
1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,2-diamine
CID 83960709
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide
CID 94010612
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide
CID 94010613

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]-7-fluoro-1-(2-methylpropyl)quinolin-2-one?
The IUPAC name of 3-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]-7-fluoro-1-(2-methylpropyl)quinolin-2-one (CID 45223642) is 3-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]-7-fluoro-1-(2-methylpropyl)quinolin-2-one.
What is the SMILES notation for 3-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]-7-fluoro-1-(2-methylpropyl)quinolin-2-one?
The canonical SMILES for 3-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]-7-fluoro-1-(2-methylpropyl)quinolin-2-one is CC(C)Cn1c(=O)c(CNCC2COc3ccccc3O2)cc2ccc(F)cc21.
What is the InChIKey of 3-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]-7-fluoro-1-(2-methylpropyl)quinolin-2-one?
The InChIKey is NPCPZTJNBDRFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-15(2)13-26-20-10-18(24)8-7-16(20)9-17(23(26)27)11-25-12-19-14-28-21-5-3-4-6-22(21)29-19/h3-10,15,19,25H,11-14H2,1-2H3.
What are the key properties of 3-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]-7-fluoro-1-(2-methylpropyl)quinolin-2-one?
3-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]-7-fluoro-1-(2-methylpropyl)quinolin-2-one has a molecular weight of 396.46 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]-7-fluoro-1-(2-methylpropyl)quinolin-2-one is sourced from PubChem (CID 45223642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).