[5-(4-bromophenyl)-1,2-oxazol-3-yl]-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)methanone;hydrochloride

C18H21BrClN3O3 — CID 45370973

IUPAC[5-(4-bromophenyl)-1,2-oxazol-3-yl]-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)methanone;hydrochloride
SMILESCN1CCC2(CC1)OCCN2C(=O)c1cc(-c2ccc(Br)cc2)on1.Cl
InChIInChI=1S/C18H20BrN3O3.ClH/c1-21-8-6-18(7-9-21)22(10-11-24-18)17(23)15-12-16(25-20-15)13-2-4-14(19)5-3-13;/h2-5,12H,6-11H2,1H3;1H
InChIKeyURPJCOJWMZQCFG-UHFFFAOYSA-N
MW442.74 g/mol
LogP3.42
Rot. Bonds2

About [5-(4-bromophenyl)-1,2-oxazol-3-yl]-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)methanone;hydrochloride

[5-(4-bromophenyl)-1,2-oxazol-3-yl]-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)methanone;hydrochloride (PubChem CID 45370973) has the molecular formula C18H21BrClN3O3 and a molecular weight of 442.74 g/mol. Its IUPAC name is [5-(4-bromophenyl)-1,2-oxazol-3-yl]-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[5-(4-bromophenyl)-1,2-oxazol-3-yl]-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)methanone;hydrochloride
PubChem CID45370973
Molecular FormulaC18H21BrClN3O3
Molecular Weight442.74 g/mol
Exact Mass441.05
IUPAC Name[5-(4-bromophenyl)-1,2-oxazol-3-yl]-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)methanone;hydrochloride
SMILESCN1CCC2(CC1)OCCN2C(=O)c1cc(-c2ccc(Br)cc2)on1.Cl
InChIInChI=1S/C18H20BrN3O3.ClH/c1-21-8-6-18(7-9-21)22(10-11-24-18)17(23)15-12-16(25-20-15)13-2-4-14(19)5-3-13;/h2-5,12H,6-11H2,1H3;1H
InChIKeyURPJCOJWMZQCFG-UHFFFAOYSA-N
XLogP3.42
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.74
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-1,2-oxazol-3-yl]-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)methanone;hydrochloride?
The IUPAC name of [5-(4-bromophenyl)-1,2-oxazol-3-yl]-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)methanone;hydrochloride (CID 45370973) is [5-(4-bromophenyl)-1,2-oxazol-3-yl]-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)methanone;hydrochloride.
What is the SMILES notation for [5-(4-bromophenyl)-1,2-oxazol-3-yl]-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)methanone;hydrochloride?
The canonical SMILES for [5-(4-bromophenyl)-1,2-oxazol-3-yl]-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)methanone;hydrochloride is CN1CCC2(CC1)OCCN2C(=O)c1cc(-c2ccc(Br)cc2)on1.Cl.
What is the InChIKey of [5-(4-bromophenyl)-1,2-oxazol-3-yl]-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)methanone;hydrochloride?
The InChIKey is URPJCOJWMZQCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3.ClH/c1-21-8-6-18(7-9-21)22(10-11-24-18)17(23)15-12-16(25-20-15)13-2-4-14(19)5-3-13;/h2-5,12H,6-11H2,1H3;1H.
What are the key properties of [5-(4-bromophenyl)-1,2-oxazol-3-yl]-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)methanone;hydrochloride?
[5-(4-bromophenyl)-1,2-oxazol-3-yl]-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)methanone;hydrochloride has a molecular weight of 442.74 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-1,2-oxazol-3-yl]-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)methanone;hydrochloride is sourced from PubChem (CID 45370973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).