(2,5-dichloro-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone

C11H12Cl2N2O2 — CID 114918455

IUPAC(2,5-dichloro-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1cc(Cl)ncc1Cl)N1CCCOCC1
InChIInChI=1S/C11H12Cl2N2O2/c12-9-7-14-10(13)6-8(9)11(16)15-2-1-4-17-5-3-15/h6-7H,1-5H2
InChIKeyOCOYGUCEFXWJMR-UHFFFAOYSA-N
MW275.13 g/mol
LogP2.25
Rot. Bonds1

About (2,5-dichloro-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone

(2,5-dichloro-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone (PubChem CID 114918455) has the molecular formula C11H12Cl2N2O2 and a molecular weight of 275.13 g/mol. Its IUPAC name is (2,5-dichloro-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(2,5-dichloro-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone
PubChem CID114918455
Molecular FormulaC11H12Cl2N2O2
Molecular Weight275.13 g/mol
Exact Mass274.03
IUPAC Name(2,5-dichloro-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1cc(Cl)ncc1Cl)N1CCCOCC1
InChIInChI=1S/C11H12Cl2N2O2/c12-9-7-14-10(13)6-8(9)11(16)15-2-1-4-17-5-3-15/h6-7H,1-5H2
InChIKeyOCOYGUCEFXWJMR-UHFFFAOYSA-N
XLogP2.25
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 52.25
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

(2,5-dichloro-4-pyridinyl)-pyrrolidin-1-ylmethanone
CID 114917004
(2,5-dichloro-4-pyridinyl)-(4-fluoropiperidin-1-yl)methanone
CID 172648288
(4-chloro-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone
CID 81226471
(2,5-dichloro-4-pyridinyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 172648286
(2,5-dichloro-4-pyridinyl)-(oxazinan-2-yl)methanone
CID 114918819
(2,5-dichloro-4-pyridinyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 114918451
(2,5-dichloro-4-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668644
(6-chloropyrazin-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 106551253
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2,5-dichloro-4-pyridinyl)methanone
CID 114918468
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(1,4-oxazepan-4-yl)methanone
CID 62061026
(6-chloropyridazin-3-yl)-(1,4-oxazepan-4-yl)methanone
CID 62974873
4-(2,5-dichloropyridine-4-carbonyl)-1-methylpiperazin-2-one
CID 114918581

Frequently Asked Questions

What is the IUPAC name of (2,5-dichloro-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of (2,5-dichloro-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone (CID 114918455) is (2,5-dichloro-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (2,5-dichloro-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (2,5-dichloro-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone is O=C(c1cc(Cl)ncc1Cl)N1CCCOCC1.
What is the InChIKey of (2,5-dichloro-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone?
The InChIKey is OCOYGUCEFXWJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O2/c12-9-7-14-10(13)6-8(9)11(16)15-2-1-4-17-5-3-15/h6-7H,1-5H2.
What are the key properties of (2,5-dichloro-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone?
(2,5-dichloro-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone has a molecular weight of 275.13 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichloro-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 114918455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).