3-[[4-(dimethylamino)azepan-1-yl]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one

C21H31N3O4 — CID 56908742

IUPAC3-[[4-(dimethylamino)azepan-1-yl]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one
SMILESCOc1cc2[nH]c(=O)c(CN3CCCC(N(C)C)CC3)cc2c(OC)c1OC
InChIInChI=1S/C21H31N3O4/c1-23(2)15-7-6-9-24(10-8-15)13-14-11-16-17(22-21(14)25)12-18(26-3)20(28-5)19(16)27-4/h11-12,15H,6-10,13H2,1-5H3,(H,22,25)
InChIKeyNCGDTQREBPAYTM-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.47
Rot. Bonds6

About 3-[[4-(dimethylamino)azepan-1-yl]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one

3-[[4-(dimethylamino)azepan-1-yl]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one (PubChem CID 56908742) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)azepan-1-yl]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[4-(dimethylamino)azepan-1-yl]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one
PubChem CID56908742
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name3-[[4-(dimethylamino)azepan-1-yl]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one
SMILESCOc1cc2[nH]c(=O)c(CN3CCCC(N(C)C)CC3)cc2c(OC)c1OC
InChIInChI=1S/C21H31N3O4/c1-23(2)15-7-6-9-24(10-8-15)13-14-11-16-17(22-21(14)25)12-18(26-3)20(28-5)19(16)27-4/h11-12,15H,6-10,13H2,1-5H3,(H,22,25)
InChIKeyNCGDTQREBPAYTM-UHFFFAOYSA-N
XLogP2.47
TPSA67.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(dimethylamino)azepan-1-yl]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one with MolForge

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Related Compounds

3-[(4-ethylpiperazin-1-yl)methyl]-5,6,7-trimethoxy-1H-quinolin-2-one
CID 56716223
3-[[(4S)-4-(dimethylamino)azepan-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 95711780
3-[[3-(dimethylamino)piperidin-1-yl]methyl]-1,6,7,8-tetrahydrocyclopenta[g]quinolin-2-one
CID 56713999
(4S)-1-[(3,5-difluoro-4-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine
CID 99946945
(4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine
CID 99952673
1-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]-4-methoxyphenyl]ethanone
CID 63899709
1-[(4-amino-2-methoxyphenyl)methyl]-N,N-dimethylpiperidin-3-amine
CID 107208478
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-methoxybenzoic acid
CID 62019164
1-[(3-amino-5-tert-butyl-2-methoxyphenyl)methyl]-N,N-dimethylpiperidin-3-amine
CID 66769299
2-[[3-(dimethylamino)piperidin-1-yl]methyl]-6-methoxyphenol
CID 82983581
1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-N,N-dimethylazepan-4-amine
CID 56889867
(3S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N,N-dimethylazepan-3-amine
CID 70779156

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)azepan-1-yl]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[4-(dimethylamino)azepan-1-yl]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one (CID 56908742) is 3-[[4-(dimethylamino)azepan-1-yl]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[4-(dimethylamino)azepan-1-yl]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[4-(dimethylamino)azepan-1-yl]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one is COc1cc2[nH]c(=O)c(CN3CCCC(N(C)C)CC3)cc2c(OC)c1OC.
What is the InChIKey of 3-[[4-(dimethylamino)azepan-1-yl]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one?
The InChIKey is NCGDTQREBPAYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-23(2)15-7-6-9-24(10-8-15)13-14-11-16-17(22-21(14)25)12-18(26-3)20(28-5)19(16)27-4/h11-12,15H,6-10,13H2,1-5H3,(H,22,25).
What are the key properties of 3-[[4-(dimethylamino)azepan-1-yl]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one?
3-[[4-(dimethylamino)azepan-1-yl]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one has a molecular weight of 389.50 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)azepan-1-yl]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 56908742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).