4-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1,4-oxazepane

C12H17ClN2O — CID 62988182

IUPAC4-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1,4-oxazepane
SMILESCC1CN(Cc2ccnc(Cl)c2)CCCO1
InChIInChI=1S/C12H17ClN2O/c1-10-8-15(5-2-6-16-10)9-11-3-4-14-12(13)7-11/h3-4,7,10H,2,5-6,8-9H2,1H3
InChIKeyHYJGQHSENFZUST-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.35
Rot. Bonds2

About 4-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1,4-oxazepane

4-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1,4-oxazepane (PubChem CID 62988182) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 4-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1,4-oxazepane.

Molecular Properties

Compound Name4-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1,4-oxazepane
PubChem CID62988182
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name4-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1,4-oxazepane
SMILESCC1CN(Cc2ccnc(Cl)c2)CCCO1
InChIInChI=1S/C12H17ClN2O/c1-10-8-15(5-2-6-16-10)9-11-3-4-14-12(13)7-11/h3-4,7,10H,2,5-6,8-9H2,1H3
InChIKeyHYJGQHSENFZUST-UHFFFAOYSA-N
XLogP2.35
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.35
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

(2S,6R)-4-[(2-chloro-4-pyridinyl)methyl]-2,6-dimethylmorpholine
CID 103936707
2-chloro-4-[(3-ethylpiperidin-1-yl)methyl]pyridine
CID 62305973
[4-[(2-chloro-4-pyridinyl)methyl]morpholin-2-yl]methanamine
CID 114394884
2-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridin-4-amine
CID 79251771
(3S,4R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidine-3,4-diol
CID 79410495
3-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline
CID 112646142
2-chloro-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]pyridine
CID 64569738
N-[[4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]methyl]cyclopropanamine
CID 62974101
2,6-dimethoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 82980019
2-[(2-chloro-4-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78945351
2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline
CID 62987382
2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 82980162

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1,4-oxazepane?
The IUPAC name of 4-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1,4-oxazepane (CID 62988182) is 4-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1,4-oxazepane.
What is the SMILES notation for 4-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1,4-oxazepane?
The canonical SMILES for 4-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1,4-oxazepane is CC1CN(Cc2ccnc(Cl)c2)CCCO1.
What is the InChIKey of 4-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1,4-oxazepane?
The InChIKey is HYJGQHSENFZUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-10-8-15(5-2-6-16-10)9-11-3-4-14-12(13)7-11/h3-4,7,10H,2,5-6,8-9H2,1H3.
What are the key properties of 4-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1,4-oxazepane?
4-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1,4-oxazepane has a molecular weight of 240.73 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1,4-oxazepane is sourced from PubChem (CID 62988182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).