3-(5-bromo-2-pyridinyl)-5-methyl-4,5-dihydro-1,2-oxazole;4-ethyl-1,4-oxazepane

C16H24BrN3O2 — CID 143143110

IUPAC3-(5-bromo-2-pyridinyl)-5-methyl-4,5-dihydro-1,2-oxazole;4-ethyl-1,4-oxazepane
SMILESCC1CC(c2ccc(Br)cn2)=NO1.CCN1CCCOCC1
InChIInChI=1S/C9H9BrN2O.C7H15NO/c1-6-4-9(12-13-6)8-3-2-7(10)5-11-8;1-2-8-4-3-6-9-7-5-8/h2-3,5-6H,4H2,1H3;2-7H2,1H3
InChIKeyWSVWYDNEPKGURF-UHFFFAOYSA-N
MW370.29 g/mol
LogP3.09
Rot. Bonds2

About 3-(5-bromo-2-pyridinyl)-5-methyl-4,5-dihydro-1,2-oxazole;4-ethyl-1,4-oxazepane

3-(5-bromo-2-pyridinyl)-5-methyl-4,5-dihydro-1,2-oxazole;4-ethyl-1,4-oxazepane (PubChem CID 143143110) has the molecular formula C16H24BrN3O2 and a molecular weight of 370.29 g/mol. Its IUPAC name is 3-(5-bromo-2-pyridinyl)-5-methyl-4,5-dihydro-1,2-oxazole;4-ethyl-1,4-oxazepane.

Molecular Properties

Compound Name3-(5-bromo-2-pyridinyl)-5-methyl-4,5-dihydro-1,2-oxazole;4-ethyl-1,4-oxazepane
PubChem CID143143110
Molecular FormulaC16H24BrN3O2
Molecular Weight370.29 g/mol
Exact Mass369.11
IUPAC Name3-(5-bromo-2-pyridinyl)-5-methyl-4,5-dihydro-1,2-oxazole;4-ethyl-1,4-oxazepane
SMILESCC1CC(c2ccc(Br)cn2)=NO1.CCN1CCCOCC1
InChIInChI=1S/C9H9BrN2O.C7H15NO/c1-6-4-9(12-13-6)8-3-2-7(10)5-11-8;1-2-8-4-3-6-9-7-5-8/h2-3,5-6H,4H2,1H3;2-7H2,1H3
InChIKeyWSVWYDNEPKGURF-UHFFFAOYSA-N
XLogP3.09
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(5-bromo-2-pyridinyl)-5-methyl-4,5-dihydro-1,2-oxazole;4-ethyl-1,4-oxazepane with MolForge

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Related Compounds

(5S)-3-(5-bromo-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1,2-oxazole
CID 59684506
(5R)-3-(5-bromo-2-pyridinyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole;[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 68945587
methyl 2-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate
CID 69342086
[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl] 2-methylbutanoate
CID 162033860
4-ethyl-1,4-oxazocane
CID 123629290
2-[[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine
CID 141220264
2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]acetic acid
CID 69336948
[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]acetate
CID 69440330
4-[4-(5-bromo-2-pyridinyl)-1,3-thiazol-2-yl]morpholine
CID 122154769
ethyl 3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 118469136
4-ethylmorpholine;hydron
CID 174383624
astatane;4-ethylmorpholine
CID 174883073

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-pyridinyl)-5-methyl-4,5-dihydro-1,2-oxazole;4-ethyl-1,4-oxazepane?
The IUPAC name of 3-(5-bromo-2-pyridinyl)-5-methyl-4,5-dihydro-1,2-oxazole;4-ethyl-1,4-oxazepane (CID 143143110) is 3-(5-bromo-2-pyridinyl)-5-methyl-4,5-dihydro-1,2-oxazole;4-ethyl-1,4-oxazepane.
What is the SMILES notation for 3-(5-bromo-2-pyridinyl)-5-methyl-4,5-dihydro-1,2-oxazole;4-ethyl-1,4-oxazepane?
The canonical SMILES for 3-(5-bromo-2-pyridinyl)-5-methyl-4,5-dihydro-1,2-oxazole;4-ethyl-1,4-oxazepane is CC1CC(c2ccc(Br)cn2)=NO1.CCN1CCCOCC1.
What is the InChIKey of 3-(5-bromo-2-pyridinyl)-5-methyl-4,5-dihydro-1,2-oxazole;4-ethyl-1,4-oxazepane?
The InChIKey is WSVWYDNEPKGURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O.C7H15NO/c1-6-4-9(12-13-6)8-3-2-7(10)5-11-8;1-2-8-4-3-6-9-7-5-8/h2-3,5-6H,4H2,1H3;2-7H2,1H3.
What are the key properties of 3-(5-bromo-2-pyridinyl)-5-methyl-4,5-dihydro-1,2-oxazole;4-ethyl-1,4-oxazepane?
3-(5-bromo-2-pyridinyl)-5-methyl-4,5-dihydro-1,2-oxazole;4-ethyl-1,4-oxazepane has a molecular weight of 370.29 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-pyridinyl)-5-methyl-4,5-dihydro-1,2-oxazole;4-ethyl-1,4-oxazepane is sourced from PubChem (CID 143143110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).