4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-1,4-oxazepane

C11H14Cl2N2O — CID 62972939

IUPAC4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-1,4-oxazepane
SMILESClCc1cnc(N2CCCOCC2)c(Cl)c1
InChIInChI=1S/C11H14Cl2N2O/c12-7-9-6-10(13)11(14-8-9)15-2-1-4-16-5-3-15/h6,8H,1-5,7H2
InChIKeyGFAGBFZYEBSQKJ-UHFFFAOYSA-N
MW261.15 g/mol
LogP2.70
Rot. Bonds2

About 4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-1,4-oxazepane

4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-1,4-oxazepane (PubChem CID 62972939) has the molecular formula C11H14Cl2N2O and a molecular weight of 261.15 g/mol. Its IUPAC name is 4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-1,4-oxazepane
PubChem CID62972939
Molecular FormulaC11H14Cl2N2O
Molecular Weight261.15 g/mol
Exact Mass260.05
IUPAC Name4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-1,4-oxazepane
SMILESClCc1cnc(N2CCCOCC2)c(Cl)c1
InChIInChI=1S/C11H14Cl2N2O/c12-7-9-6-10(13)11(14-8-9)15-2-1-4-16-5-3-15/h6,8H,1-5,7H2
InChIKeyGFAGBFZYEBSQKJ-UHFFFAOYSA-N
XLogP2.70
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-1,4-oxazepane 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-[5-Chloro-3-(trifluoromethyl)-2-pyridyl]piperazino}ethan-1-ol
CID 2795584
4-(3-Chloropyridin-2-yl)morpholine
CID 2815854
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-morpholin-4-ylmethanimine
CID 2801651
6-[Bis(2-methoxyethyl)amino]-5-chloropyridine-3-carbonitrile
CID 56785512
3-chloro-N,N-bis(2-methoxyethyl)pyridin-2-amine
CID 84586634
1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-ol
CID 53408254
1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]azetidin-3-ol
CID 53557430
2-{4-[3-Chloro-5-(trifluoromethyl)-2-pyridyl]piperazino}ethan-1-ol
CID 693805
3-chloro-N-[2-(morpholin-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-amine
CID 2119054
(E)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-morpholin-4-ylmethanimine
CID 9583230
3-chloro-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyridin-2-amine
CID 43236295
(S)-1-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)pyrrolidin-3-ol
CID 53582358

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-1,4-oxazepane?
The IUPAC name of 4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-1,4-oxazepane (CID 62972939) is 4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-1,4-oxazepane.
What is the SMILES notation for 4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-1,4-oxazepane?
The canonical SMILES for 4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-1,4-oxazepane is ClCc1cnc(N2CCCOCC2)c(Cl)c1.
What is the InChIKey of 4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-1,4-oxazepane?
The InChIKey is GFAGBFZYEBSQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N2O/c12-7-9-6-10(13)11(14-8-9)15-2-1-4-16-5-3-15/h6,8H,1-5,7H2.
What are the key properties of 4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-1,4-oxazepane?
4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-1,4-oxazepane has a molecular weight of 261.15 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-1,4-oxazepane is sourced from PubChem (CID 62972939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).