3-[[(4S)-4-(dimethylamino)azepan-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

C20H29N3O — CID 95711780

IUPAC3-[[(4S)-4-(dimethylamino)azepan-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2[nH]c(=O)c(CN3CCC[C@H](N(C)C)CC3)cc2c1
InChIInChI=1S/C20H29N3O/c1-14-10-15(2)19-16(11-14)12-17(20(24)21-19)13-23-8-5-6-18(7-9-23)22(3)4/h10-12,18H,5-9,13H2,1-4H3,(H,21,24)/t18-/m0/s1
InChIKeyXBMCYHXVWAIKGB-SFHVURJKSA-N
MW327.47 g/mol
LogP3.06
Rot. Bonds3

About 3-[[(4S)-4-(dimethylamino)azepan-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[[(4S)-4-(dimethylamino)azepan-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 95711780) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-[[(4S)-4-(dimethylamino)azepan-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(4S)-4-(dimethylamino)azepan-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
PubChem CID95711780
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name3-[[(4S)-4-(dimethylamino)azepan-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2[nH]c(=O)c(CN3CCC[C@H](N(C)C)CC3)cc2c1
InChIInChI=1S/C20H29N3O/c1-14-10-15(2)19-16(11-14)12-17(20(24)21-19)13-23-8-5-6-18(7-9-23)22(3)4/h10-12,18H,5-9,13H2,1-4H3,(H,21,24)/t18-/m0/s1
InChIKeyXBMCYHXVWAIKGB-SFHVURJKSA-N
XLogP3.06
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[(4S)-4-(dimethylamino)azepan-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one with MolForge

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Related Compounds

6,8-dimethyl-3-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1H-quinolin-2-one
CID 99931813
3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 56717632
N-cyclopentyl-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 856997
3-[[(3S,8aS)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 137336127
(5R)-9-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95880781
formic acid;3-[[2-(1-hydroxycyclopropyl)pyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 154920378
6,8-dimethyl-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-1H-quinolin-2-one
CID 131931591
3-[[4-(dimethylamino)azepan-1-yl]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one
CID 56908742
3-[[3-(dimethylamino)piperidin-1-yl]methyl]-1,6,7,8-tetrahydrocyclopenta[g]quinolin-2-one
CID 56713999
6,8-dimethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-1H-quinolin-2-one
CID 110331580
3-(aminomethyl)-6,8-dimethyl-1H-quinolin-2-one
CID 6487599
(4S)-N,N-dimethyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azepan-4-amine
CID 99933542

Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-4-(dimethylamino)azepan-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(4S)-4-(dimethylamino)azepan-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 95711780) is 3-[[(4S)-4-(dimethylamino)azepan-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(4S)-4-(dimethylamino)azepan-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(4S)-4-(dimethylamino)azepan-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2[nH]c(=O)c(CN3CCC[C@H](N(C)C)CC3)cc2c1.
What is the InChIKey of 3-[[(4S)-4-(dimethylamino)azepan-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The InChIKey is XBMCYHXVWAIKGB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H29N3O/c1-14-10-15(2)19-16(11-14)12-17(20(24)21-19)13-23-8-5-6-18(7-9-23)22(3)4/h10-12,18H,5-9,13H2,1-4H3,(H,21,24)/t18-/m0/s1.
What are the key properties of 3-[[(4S)-4-(dimethylamino)azepan-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
3-[[(4S)-4-(dimethylamino)azepan-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 327.47 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-4-(dimethylamino)azepan-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 95711780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).