4-(3-chloro-4-pyridinyl)-1,4-oxazepane

C10H13ClN2O — CID 118740651

IUPAC4-(3-chloro-4-pyridinyl)-1,4-oxazepane
SMILESClc1cnccc1N1CCCOCC1
InChIInChI=1S/C10H13ClN2O/c11-9-8-12-3-2-10(9)13-4-1-6-14-7-5-13/h2-3,8H,1,4-7H2
InChIKeyQFRPJPWLWHQKBF-UHFFFAOYSA-N
MW212.68 g/mol
LogP1.96
Rot. Bonds1

About 4-(3-chloro-4-pyridinyl)-1,4-oxazepane

4-(3-chloro-4-pyridinyl)-1,4-oxazepane (PubChem CID 118740651) has the molecular formula C10H13ClN2O and a molecular weight of 212.68 g/mol. Its IUPAC name is 4-(3-chloro-4-pyridinyl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(3-chloro-4-pyridinyl)-1,4-oxazepane
PubChem CID118740651
Molecular FormulaC10H13ClN2O
Molecular Weight212.68 g/mol
Exact Mass212.07
IUPAC Name4-(3-chloro-4-pyridinyl)-1,4-oxazepane
SMILESClc1cnccc1N1CCCOCC1
InChIInChI=1S/C10H13ClN2O/c11-9-8-12-3-2-10(9)13-4-1-6-14-7-5-13/h2-3,8H,1,4-7H2
InChIKeyQFRPJPWLWHQKBF-UHFFFAOYSA-N
XLogP1.96
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 4145413
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3-Chloro-4-[4-(oxan-4-yloxy)piperidin-1-yl]pyridine
CID 71977828
2-Chloro-4-(dimethylamino)pyridine
CID 10986495
4-[(6-Chloropyridin-3-yl)methyl]morpholine
CID 3614045
4-Diethylamino-5-chlorofluoropyridine
CID 129815648
4-(5-Chloropyridin-3-yl)morpholine
CID 11367634
4-(6-Chloropyridin-3-yl)morpholine
CID 11412961
4-(2,6-Dichloro-pyridin-4-yl)-morpholine
CID 11615578
1-[4-(3-Chloropyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
CID 71977841
3-chloro-N-(3-morpholinopropyl)pyridin-4-amine
CID 79839380

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-pyridinyl)-1,4-oxazepane?
The IUPAC name of 4-(3-chloro-4-pyridinyl)-1,4-oxazepane (CID 118740651) is 4-(3-chloro-4-pyridinyl)-1,4-oxazepane.
What is the SMILES notation for 4-(3-chloro-4-pyridinyl)-1,4-oxazepane?
The canonical SMILES for 4-(3-chloro-4-pyridinyl)-1,4-oxazepane is Clc1cnccc1N1CCCOCC1.
What is the InChIKey of 4-(3-chloro-4-pyridinyl)-1,4-oxazepane?
The InChIKey is QFRPJPWLWHQKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O/c11-9-8-12-3-2-10(9)13-4-1-6-14-7-5-13/h2-3,8H,1,4-7H2.
What are the key properties of 4-(3-chloro-4-pyridinyl)-1,4-oxazepane?
4-(3-chloro-4-pyridinyl)-1,4-oxazepane has a molecular weight of 212.68 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-pyridinyl)-1,4-oxazepane is sourced from PubChem (CID 118740651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).