[[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl] carbamate

C19H22BrN5O4 — CID 150209503

IUPAC[[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl] carbamate
SMILESCNC(=O)c1cc(C(OC(N)=O)C2CC3(CCN(c4ccc(Br)cn4)C3)C2)on1
InChIInChI=1S/C19H22BrN5O4/c1-22-17(26)13-6-14(29-24-13)16(28-18(21)27)11-7-19(8-11)4-5-25(10-19)15-3-2-12(20)9-23-15/h2-3,6,9,11,16H,4-5,7-8,10H2,1H3,(H2,21,27)(H,22,26)
InChIKeyFREKHKGYGBMUBO-UHFFFAOYSA-N
MW464.32 g/mol
LogP2.63
Rot. Bonds5

About [[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl] carbamate

[[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl] carbamate (PubChem CID 150209503) has the molecular formula C19H22BrN5O4 and a molecular weight of 464.32 g/mol. Its IUPAC name is [[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl] carbamate.

Molecular Properties

Compound Name[[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl] carbamate
PubChem CID150209503
Molecular FormulaC19H22BrN5O4
Molecular Weight464.32 g/mol
Exact Mass463.09
IUPAC Name[[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl] carbamate
SMILESCNC(=O)c1cc(C(OC(N)=O)C2CC3(CCN(c4ccc(Br)cn4)C3)C2)on1
InChIInChI=1S/C19H22BrN5O4/c1-22-17(26)13-6-14(29-24-13)16(28-18(21)27)11-7-19(8-11)4-5-25(10-19)15-3-2-12(20)9-23-15/h2-3,6,9,11,16H,4-5,7-8,10H2,1H3,(H2,21,27)(H,22,26)
InChIKeyFREKHKGYGBMUBO-UHFFFAOYSA-N
XLogP2.63
TPSA123.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.32
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl] carbamate?
The IUPAC name of [[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl] carbamate (CID 150209503) is [[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl] carbamate.
What is the SMILES notation for [[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl] carbamate?
The canonical SMILES for [[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl] carbamate is CNC(=O)c1cc(C(OC(N)=O)C2CC3(CCN(c4ccc(Br)cn4)C3)C2)on1.
What is the InChIKey of [[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl] carbamate?
The InChIKey is FREKHKGYGBMUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O4/c1-22-17(26)13-6-14(29-24-13)16(28-18(21)27)11-7-19(8-11)4-5-25(10-19)15-3-2-12(20)9-23-15/h2-3,6,9,11,16H,4-5,7-8,10H2,1H3,(H2,21,27)(H,22,26).
What are the key properties of [[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl] carbamate?
[[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl] carbamate has a molecular weight of 464.32 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl] carbamate is sourced from PubChem (CID 150209503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).