4-[(2-chloroquinolin-3-yl)methyl]-2-methyl-1,4-oxazepane

C16H19ClN2O — CID 62988336

IUPAC4-[(2-chloroquinolin-3-yl)methyl]-2-methyl-1,4-oxazepane
SMILESCC1CN(Cc2cc3ccccc3nc2Cl)CCCO1
InChIInChI=1S/C16H19ClN2O/c1-12-10-19(7-4-8-20-12)11-14-9-13-5-2-3-6-15(13)18-16(14)17/h2-3,5-6,9,12H,4,7-8,10-11H2,1H3
InChIKeyZEHNDCCWJLLDID-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.50
Rot. Bonds2

About 4-[(2-chloroquinolin-3-yl)methyl]-2-methyl-1,4-oxazepane

4-[(2-chloroquinolin-3-yl)methyl]-2-methyl-1,4-oxazepane (PubChem CID 62988336) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 4-[(2-chloroquinolin-3-yl)methyl]-2-methyl-1,4-oxazepane.

Molecular Properties

Compound Name4-[(2-chloroquinolin-3-yl)methyl]-2-methyl-1,4-oxazepane
PubChem CID62988336
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name4-[(2-chloroquinolin-3-yl)methyl]-2-methyl-1,4-oxazepane
SMILESCC1CN(Cc2cc3ccccc3nc2Cl)CCCO1
InChIInChI=1S/C16H19ClN2O/c1-12-10-19(7-4-8-20-12)11-14-9-13-5-2-3-6-15(13)18-16(14)17/h2-3,5-6,9,12H,4,7-8,10-11H2,1H3
InChIKeyZEHNDCCWJLLDID-UHFFFAOYSA-N
XLogP3.50
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-(piperidin-1-ylmethyl)quinoline
CID 60669623
1-[(2-chloroquinolin-3-yl)methyl]-N,N-dimethylpiperidin-3-amine
CID 63902353
2-chloro-3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]quinoline
CID 63611068
2-chloro-3-[(3,5-dimethylpiperazin-1-yl)methyl]quinoline
CID 63874080
[1-[(2-chloroquinolin-3-yl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 114961489
[1-[(2-chloroquinolin-3-yl)methyl]pyrrolidin-3-yl]methanamine
CID 62062000
2-chloro-3-[[(3R)-3-imidazol-1-ylpiperidin-1-yl]methyl]quinoline
CID 95154123
2-chloro-3-[(4-propylpiperidin-1-yl)methyl]quinoline
CID 63479216
4-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1,4-oxazepane
CID 62988182
4-[(2,4-dichloropyrimidin-5-yl)methyl]-2-methylmorpholine
CID 174210212
4-[(2-chloroquinolin-3-yl)methyl]-1-methylpiperazin-2-one
CID 64679888
5-chloro-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridin-2-amine
CID 55152585

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloroquinolin-3-yl)methyl]-2-methyl-1,4-oxazepane?
The IUPAC name of 4-[(2-chloroquinolin-3-yl)methyl]-2-methyl-1,4-oxazepane (CID 62988336) is 4-[(2-chloroquinolin-3-yl)methyl]-2-methyl-1,4-oxazepane.
What is the SMILES notation for 4-[(2-chloroquinolin-3-yl)methyl]-2-methyl-1,4-oxazepane?
The canonical SMILES for 4-[(2-chloroquinolin-3-yl)methyl]-2-methyl-1,4-oxazepane is CC1CN(Cc2cc3ccccc3nc2Cl)CCCO1.
What is the InChIKey of 4-[(2-chloroquinolin-3-yl)methyl]-2-methyl-1,4-oxazepane?
The InChIKey is ZEHNDCCWJLLDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-12-10-19(7-4-8-20-12)11-14-9-13-5-2-3-6-15(13)18-16(14)17/h2-3,5-6,9,12H,4,7-8,10-11H2,1H3.
What are the key properties of 4-[(2-chloroquinolin-3-yl)methyl]-2-methyl-1,4-oxazepane?
4-[(2-chloroquinolin-3-yl)methyl]-2-methyl-1,4-oxazepane has a molecular weight of 290.79 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloroquinolin-3-yl)methyl]-2-methyl-1,4-oxazepane is sourced from PubChem (CID 62988336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).