(5-bromo-2-chloro-3-pyridinyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C13H14BrClN2O3 — CID 78990925

IUPAC(5-bromo-2-chloro-3-pyridinyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1cc(Br)cnc1Cl)N1CCC2(CC1)OCCO2
InChIInChI=1S/C13H14BrClN2O3/c14-9-7-10(11(15)16-8-9)12(18)17-3-1-13(2-4-17)19-5-6-20-13/h7-8H,1-6H2
InChIKeyBGUMCJNKBPAEJD-UHFFFAOYSA-N
MW361.62 g/mol
LogP2.48
Rot. Bonds1

About (5-bromo-2-chloro-3-pyridinyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

(5-bromo-2-chloro-3-pyridinyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 78990925) has the molecular formula C13H14BrClN2O3 and a molecular weight of 361.62 g/mol. Its IUPAC name is (5-bromo-2-chloro-3-pyridinyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-chloro-3-pyridinyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID78990925
Molecular FormulaC13H14BrClN2O3
Molecular Weight361.62 g/mol
Exact Mass359.99
IUPAC Name(5-bromo-2-chloro-3-pyridinyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1cc(Br)cnc1Cl)N1CCC2(CC1)OCCO2
InChIInChI=1S/C13H14BrClN2O3/c14-9-7-10(11(15)16-8-9)12(18)17-3-1-13(2-4-17)19-5-6-20-13/h7-8H,1-6H2
InChIKeyBGUMCJNKBPAEJD-UHFFFAOYSA-N
XLogP2.48
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.62
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(2-chloro-6,8-dimethylquinolin-3-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
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2-[1-(5-bromo-2-chloropyridine-3-carbonyl)azetidin-3-yl]acetic acid
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(5-bromo-2-chloro-3-pyridinyl)-(3-ethylpyrrolidin-1-yl)methanone
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(5-chloro-2-pyridinyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 78995303
methyl 4-(5-bromo-2-chloropyridine-3-carbonyl)morpholine-2-carboxylate
CID 78926720
4-[4-(5-bromo-2-chloropyridine-3-carbonyl)piperazin-1-yl]benzamide
CID 86969186
(5-bromo-2-chloro-3-pyridinyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 103855464
(5-bromo-2-chloro-3-pyridinyl)-(3-tert-butylpyrrolidin-1-yl)methanone
CID 113415056
(5-bromo-2-chloro-3-pyridinyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 55217552
(5-bromo-2-chloro-3-pyridinyl)-[(3R)-3-methylmorpholin-4-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-chloro-3-pyridinyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of (5-bromo-2-chloro-3-pyridinyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 78990925) is (5-bromo-2-chloro-3-pyridinyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for (5-bromo-2-chloro-3-pyridinyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for (5-bromo-2-chloro-3-pyridinyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is O=C(c1cc(Br)cnc1Cl)N1CCC2(CC1)OCCO2.
What is the InChIKey of (5-bromo-2-chloro-3-pyridinyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is BGUMCJNKBPAEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O3/c14-9-7-10(11(15)16-8-9)12(18)17-3-1-13(2-4-17)19-5-6-20-13/h7-8H,1-6H2.
What are the key properties of (5-bromo-2-chloro-3-pyridinyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
(5-bromo-2-chloro-3-pyridinyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 361.62 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-chloro-3-pyridinyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 78990925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).