[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone

C23H22BrN3O4 — CID 57457719

IUPAC[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1onc(-c2ccc(Br)cc2)c1C(=O)c1c[nH]c(C(=O)N2[C@@H]3CC[C@H]2CC(O)C3)c1
InChIInChI=1S/C23H22BrN3O4/c1-12-20(21(26-31-12)13-2-4-15(24)5-3-13)22(29)14-8-19(25-11-14)23(30)27-16-6-7-17(27)10-18(28)9-16/h2-5,8,11,16-18,25,28H,6-7,9-10H2,1H3/t16-,17+,18?
InChIKeyHQZVTHLRWFEFRR-JWTNVVGKSA-N
MW484.35 g/mol
LogP4.10
Rot. Bonds4

About [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone

[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 57457719) has the molecular formula C23H22BrN3O4 and a molecular weight of 484.35 g/mol. Its IUPAC name is [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID57457719
Molecular FormulaC23H22BrN3O4
Molecular Weight484.35 g/mol
Exact Mass483.08
IUPAC Name[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1onc(-c2ccc(Br)cc2)c1C(=O)c1c[nH]c(C(=O)N2[C@@H]3CC[C@H]2CC(O)C3)c1
InChIInChI=1S/C23H22BrN3O4/c1-12-20(21(26-31-12)13-2-4-15(24)5-3-13)22(29)14-8-19(25-11-14)23(30)27-16-6-7-17(27)10-18(28)9-16/h2-5,8,11,16-18,25,28H,6-7,9-10H2,1H3/t16-,17+,18?
InChIKeyHQZVTHLRWFEFRR-JWTNVVGKSA-N
XLogP4.10
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 57457719) is [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone is Cc1onc(-c2ccc(Br)cc2)c1C(=O)c1c[nH]c(C(=O)N2[C@@H]3CC[C@H]2CC(O)C3)c1.
What is the InChIKey of [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is HQZVTHLRWFEFRR-JWTNVVGKSA-N. The full InChI is InChI=1S/C23H22BrN3O4/c1-12-20(21(26-31-12)13-2-4-15(24)5-3-13)22(29)14-8-19(25-11-14)23(30)27-16-6-7-17(27)10-18(28)9-16/h2-5,8,11,16-18,25,28H,6-7,9-10H2,1H3/t16-,17+,18?.
What are the key properties of [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?
[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 484.35 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 57457719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).