3-[3-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-3-oxopropyl]-2-methyl-1H-quinolin-4-one

C21H29N3O3 — CID 124752091

IUPAC3-[3-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-3-oxopropyl]-2-methyl-1H-quinolin-4-one
SMILESCc1[nH]c2ccccc2c(=O)c1CCC(=O)N1CCOC[C@@H](CN(C)C)C1
InChIInChI=1S/C21H29N3O3/c1-15-17(21(26)18-6-4-5-7-19(18)22-15)8-9-20(25)24-10-11-27-14-16(13-24)12-23(2)3/h4-7,16H,8-14H2,1-3H3,(H,22,26)/t16-/m0/s1
InChIKeyIKYBNXLEYVKDIU-INIZCTEOSA-N
MW371.48 g/mol
LogP1.81
Rot. Bonds5

About 3-[3-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-3-oxopropyl]-2-methyl-1H-quinolin-4-one

3-[3-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-3-oxopropyl]-2-methyl-1H-quinolin-4-one (PubChem CID 124752091) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-[3-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-3-oxopropyl]-2-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name3-[3-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-3-oxopropyl]-2-methyl-1H-quinolin-4-one
PubChem CID124752091
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name3-[3-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-3-oxopropyl]-2-methyl-1H-quinolin-4-one
SMILESCc1[nH]c2ccccc2c(=O)c1CCC(=O)N1CCOC[C@@H](CN(C)C)C1
InChIInChI=1S/C21H29N3O3/c1-15-17(21(26)18-6-4-5-7-19(18)22-15)8-9-20(25)24-10-11-27-14-16(13-24)12-23(2)3/h4-7,16H,8-14H2,1-3H3,(H,22,26)/t16-/m0/s1
InChIKeyIKYBNXLEYVKDIU-INIZCTEOSA-N
XLogP1.81
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[3-[(2S)-2-(2-methoxyethyl)morpholin-4-yl]-3-oxopropyl]-2-methyl-1H-quinolin-4-one
CID 124755147
2-[3-(2-methyl-4-oxo-1H-quinolin-3-yl)propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50982689
3-methyl-8-[3-(2-methyl-4-oxo-1H-quinolin-3-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 46977608
N-methyl-3-(2-methyl-4-oxo-1H-quinolin-3-yl)-N-[[(2R)-oxan-2-yl]methyl]propanamide
CID 124754627
N-[(3S,4R)-3-methoxyoxan-4-yl]-3-(2-methyl-4-oxo-1H-quinolin-3-yl)propanamide
CID 91795462
1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4-(4-ethoxy-3-methylphenyl)butan-1-one
CID 135106390
2-methyl-3-propyl-1H-quinolin-4-one
CID 826058
6-[(dimethylamino)methyl]-N-[(2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepane-4-carboxamide
CID 121499248
1-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55452065
1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 131937464
(2S)-4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]morpholine-2-carboxylic acid
CID 125120622
4-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoyl]morpholine-2-carboxamide
CID 49418941

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-3-oxopropyl]-2-methyl-1H-quinolin-4-one?
The IUPAC name of 3-[3-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-3-oxopropyl]-2-methyl-1H-quinolin-4-one (CID 124752091) is 3-[3-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-3-oxopropyl]-2-methyl-1H-quinolin-4-one.
What is the SMILES notation for 3-[3-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-3-oxopropyl]-2-methyl-1H-quinolin-4-one?
The canonical SMILES for 3-[3-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-3-oxopropyl]-2-methyl-1H-quinolin-4-one is Cc1[nH]c2ccccc2c(=O)c1CCC(=O)N1CCOC[C@@H](CN(C)C)C1.
What is the InChIKey of 3-[3-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-3-oxopropyl]-2-methyl-1H-quinolin-4-one?
The InChIKey is IKYBNXLEYVKDIU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-15-17(21(26)18-6-4-5-7-19(18)22-15)8-9-20(25)24-10-11-27-14-16(13-24)12-23(2)3/h4-7,16H,8-14H2,1-3H3,(H,22,26)/t16-/m0/s1.
What are the key properties of 3-[3-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-3-oxopropyl]-2-methyl-1H-quinolin-4-one?
3-[3-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-3-oxopropyl]-2-methyl-1H-quinolin-4-one has a molecular weight of 371.48 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-3-oxopropyl]-2-methyl-1H-quinolin-4-one is sourced from PubChem (CID 124752091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).