2-[[(6S)-6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one

C18H24N2O3 — CID 97144980

IUPAC2-[[(6S)-6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one
SMILESCc1cc(C)c2[nH]c(CN3CCOC[C@H](CO)C3)cc(=O)c2c1
InChIInChI=1S/C18H24N2O3/c1-12-5-13(2)18-16(6-12)17(22)7-15(19-18)9-20-3-4-23-11-14(8-20)10-21/h5-7,14,21H,3-4,8-11H2,1-2H3,(H,19,22)/t14-/m0/s1
InChIKeyKYMLYVGRXMNWGF-AWEZNQCLSA-N
MW316.40 g/mol
LogP1.59
Rot. Bonds3

About 2-[[(6S)-6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one

2-[[(6S)-6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one (PubChem CID 97144980) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[[(6S)-6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[(6S)-6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one
PubChem CID97144980
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name2-[[(6S)-6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one
SMILESCc1cc(C)c2[nH]c(CN3CCOC[C@H](CO)C3)cc(=O)c2c1
InChIInChI=1S/C18H24N2O3/c1-12-5-13(2)18-16(6-12)17(22)7-15(19-18)9-20-3-4-23-11-14(8-20)10-21/h5-7,14,21H,3-4,8-11H2,1-2H3,(H,19,22)/t14-/m0/s1
InChIKeyKYMLYVGRXMNWGF-AWEZNQCLSA-N
XLogP1.59
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

7-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 70720602
6,8-dimethyl-2-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1H-quinolin-4-one
CID 72936476
2-[[(2S)-2-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one
CID 125165953
1-[(3R,4S)-1-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134708727
2-[[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one
CID 135119308
2-[[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one
CID 97146242
2-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-6,8-dimethyl-1H-quinolin-4-one
CID 72845496
6,8-dimethyl-2-[[[(2R)-4-methylsulfonylmorpholin-2-yl]methylamino]methyl]-1H-quinolin-4-one
CID 97123849
5,8-dimethyl-2-[[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]-1H-quinolin-4-one
CID 72928303
4-[3-(2,5,7-trimethyl-1H-indol-3-yl)propyl]morpholine
CID 170871014
2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one
CID 124907248
6,8-dimethyl-2-[[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]methyl]-1H-quinolin-4-one
CID 97141375

Frequently Asked Questions

What is the IUPAC name of 2-[[(6S)-6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one?
The IUPAC name of 2-[[(6S)-6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one (CID 97144980) is 2-[[(6S)-6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[[(6S)-6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one?
The canonical SMILES for 2-[[(6S)-6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one is Cc1cc(C)c2[nH]c(CN3CCOC[C@H](CO)C3)cc(=O)c2c1.
What is the InChIKey of 2-[[(6S)-6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one?
The InChIKey is KYMLYVGRXMNWGF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-12-5-13(2)18-16(6-12)17(22)7-15(19-18)9-20-3-4-23-11-14(8-20)10-21/h5-7,14,21H,3-4,8-11H2,1-2H3,(H,19,22)/t14-/m0/s1.
What are the key properties of 2-[[(6S)-6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one?
2-[[(6S)-6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one has a molecular weight of 316.40 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6S)-6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one is sourced from PubChem (CID 97144980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).