1-(2-chloroprop-2-enyl)-3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-7-methylquinolin-2-one

C23H23ClN2O3 — CID 42540532

IUPAC1-(2-chloroprop-2-enyl)-3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-7-methylquinolin-2-one
SMILESC=C(Cl)Cn1c(=O)c(CNC[C@H]2COc3ccccc3O2)cc2ccc(C)cc21
InChIInChI=1S/C23H23ClN2O3/c1-15-7-8-17-10-18(23(27)26(13-16(2)24)20(17)9-15)11-25-12-19-14-28-21-5-3-4-6-22(21)29-19/h3-10,19,25H,2,11-14H2,1H3/t19-/m0/s1
InChIKeyVIVPQTBYQYRWGF-IBGZPJMESA-N
MW410.90 g/mol
LogP3.99
Rot. Bonds6

About 1-(2-chloroprop-2-enyl)-3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-7-methylquinolin-2-one

1-(2-chloroprop-2-enyl)-3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-7-methylquinolin-2-one (PubChem CID 42540532) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is 1-(2-chloroprop-2-enyl)-3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-7-methylquinolin-2-one.

Molecular Properties

Compound Name1-(2-chloroprop-2-enyl)-3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-7-methylquinolin-2-one
PubChem CID42540532
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name1-(2-chloroprop-2-enyl)-3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-7-methylquinolin-2-one
SMILESC=C(Cl)Cn1c(=O)c(CNC[C@H]2COc3ccccc3O2)cc2ccc(C)cc21
InChIInChI=1S/C23H23ClN2O3/c1-15-7-8-17-10-18(23(27)26(13-16(2)24)20(17)9-15)11-25-12-19-14-28-21-5-3-4-6-22(21)29-19/h3-10,19,25H,2,11-14H2,1H3/t19-/m0/s1
InChIKeyVIVPQTBYQYRWGF-IBGZPJMESA-N
XLogP3.99
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2-chloroprop-2-enyl)-3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-7-methylquinolin-2-one with MolForge

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Related Compounds

3-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]-7-fluoro-1-(2-methylpropyl)quinolin-2-one
CID 45223642
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-methylphenyl)methyl]methanamine
CID 43182095
N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 115761415
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine chloride
CID 53351720
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589
N-[(4-bromo-2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 115651371
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-methyl-1H-indole-2-carboxamide
CID 134002695
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)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 24679982
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethylphenoxy)acetamide
CID 8872816
2-(2-chloro-5-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7758361
4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol
CID 867998

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroprop-2-enyl)-3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-7-methylquinolin-2-one?
The IUPAC name of 1-(2-chloroprop-2-enyl)-3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-7-methylquinolin-2-one (CID 42540532) is 1-(2-chloroprop-2-enyl)-3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-7-methylquinolin-2-one.
What is the SMILES notation for 1-(2-chloroprop-2-enyl)-3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-7-methylquinolin-2-one?
The canonical SMILES for 1-(2-chloroprop-2-enyl)-3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-7-methylquinolin-2-one is C=C(Cl)Cn1c(=O)c(CNC[C@H]2COc3ccccc3O2)cc2ccc(C)cc21.
What is the InChIKey of 1-(2-chloroprop-2-enyl)-3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-7-methylquinolin-2-one?
The InChIKey is VIVPQTBYQYRWGF-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23ClN2O3/c1-15-7-8-17-10-18(23(27)26(13-16(2)24)20(17)9-15)11-25-12-19-14-28-21-5-3-4-6-22(21)29-19/h3-10,19,25H,2,11-14H2,1H3/t19-/m0/s1.
What are the key properties of 1-(2-chloroprop-2-enyl)-3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-7-methylquinolin-2-one?
1-(2-chloroprop-2-enyl)-3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-7-methylquinolin-2-one has a molecular weight of 410.90 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroprop-2-enyl)-3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-7-methylquinolin-2-one is sourced from PubChem (CID 42540532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).