8-methyl-3-[[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one

C21H25N3OS — CID 91782616

IUPAC8-methyl-3-[[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one
SMILESCc1cccc2cc(CN3CCCN(Cc4cccs4)CC3)c(=O)[nH]c12
InChIInChI=1S/C21H25N3OS/c1-16-5-2-6-17-13-18(21(25)22-20(16)17)14-23-8-4-9-24(11-10-23)15-19-7-3-12-26-19/h2-3,5-7,12-13H,4,8-11,14-15H2,1H3,(H,22,25)
InChIKeyZXPIRVQQBKDWQM-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.61
Rot. Bonds4

About 8-methyl-3-[[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one

8-methyl-3-[[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one (PubChem CID 91782616) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 8-methyl-3-[[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name8-methyl-3-[[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one
PubChem CID91782616
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name8-methyl-3-[[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one
SMILESCc1cccc2cc(CN3CCCN(Cc4cccs4)CC3)c(=O)[nH]c12
InChIInChI=1S/C21H25N3OS/c1-16-5-2-6-17-13-18(21(25)22-20(16)17)14-23-8-4-9-24(11-10-23)15-19-7-3-12-26-19/h2-3,5-7,12-13H,4,8-11,14-15H2,1H3,(H,22,25)
InChIKeyZXPIRVQQBKDWQM-UHFFFAOYSA-N
XLogP3.61
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-methyl-3-[[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 56702172
3-[(4-benzoylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 110363057
N,N-diethyl-4-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperazine-1-carboxamide
CID 110363088
8-methyl-3-[(4-pentanoylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 110363048
phenyl 4-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperazine-1-carboxylate
CID 110363086
3-ethyl-8-methyl-1H-quinolin-2-one
CID 143939354
N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiophene-2-carboxamide
CID 110324370
2-fluoro-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 43811658
3-[[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 155494314
3-(2-ethylphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 1149507
8-methyl-3-(methylaminomethyl)-1H-quinolin-2-one
CID 23009265
8-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1H-quinolin-2-one
CID 110331072

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one?
The IUPAC name of 8-methyl-3-[[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one (CID 91782616) is 8-methyl-3-[[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 8-methyl-3-[[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one?
The canonical SMILES for 8-methyl-3-[[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one is Cc1cccc2cc(CN3CCCN(Cc4cccs4)CC3)c(=O)[nH]c12.
What is the InChIKey of 8-methyl-3-[[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one?
The InChIKey is ZXPIRVQQBKDWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-16-5-2-6-17-13-18(21(25)22-20(16)17)14-23-8-4-9-24(11-10-23)15-19-7-3-12-26-19/h2-3,5-7,12-13H,4,8-11,14-15H2,1H3,(H,22,25).
What are the key properties of 8-methyl-3-[[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one?
8-methyl-3-[[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one has a molecular weight of 367.52 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-[[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 91782616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).