3-[(1S)-1-(4-bromophenyl)ethyl]-1'-hydroxyspiro[1,3-oxazinane-6,4'-adamantane]-2-one

C21H26BrNO3 — CID 56595756

IUPAC3-[(1S)-1-(4-bromophenyl)ethyl]-1'-hydroxyspiro[1,3-oxazinane-6,4'-adamantane]-2-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CCC2(OC1=O)C1CC3CC2CC(O)(C3)C1
InChIInChI=1S/C21H26BrNO3/c1-13(15-2-4-18(22)5-3-15)23-7-6-21(26-19(23)24)16-8-14-9-17(21)12-20(25,10-14)11-16/h2-5,13-14,16-17,25H,6-12H2,1H3/t13-,14?,16?,17?,20?,21?/m0/s1
InChIKeyLJJDWKAZXBYJCW-JOLXFYPXSA-N
MW420.35 g/mol
LogP4.66
Rot. Bonds2

About 3-[(1S)-1-(4-bromophenyl)ethyl]-1'-hydroxyspiro[1,3-oxazinane-6,4'-adamantane]-2-one

3-[(1S)-1-(4-bromophenyl)ethyl]-1'-hydroxyspiro[1,3-oxazinane-6,4'-adamantane]-2-one (PubChem CID 56595756) has the molecular formula C21H26BrNO3 and a molecular weight of 420.35 g/mol. Its IUPAC name is 3-[(1S)-1-(4-bromophenyl)ethyl]-1'-hydroxyspiro[1,3-oxazinane-6,4'-adamantane]-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(4-bromophenyl)ethyl]-1'-hydroxyspiro[1,3-oxazinane-6,4'-adamantane]-2-one
PubChem CID56595756
Molecular FormulaC21H26BrNO3
Molecular Weight420.35 g/mol
Exact Mass419.11
IUPAC Name3-[(1S)-1-(4-bromophenyl)ethyl]-1'-hydroxyspiro[1,3-oxazinane-6,4'-adamantane]-2-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CCC2(OC1=O)C1CC3CC2CC(O)(C3)C1
InChIInChI=1S/C21H26BrNO3/c1-13(15-2-4-18(22)5-3-15)23-7-6-21(26-19(23)24)16-8-14-9-17(21)12-20(25,10-14)11-16/h2-5,13-14,16-17,25H,6-12H2,1H3/t13-,14?,16?,17?,20?,21?/m0/s1
InChIKeyLJJDWKAZXBYJCW-JOLXFYPXSA-N
XLogP4.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-bromophenyl)ethyl]-1'-hydroxyspiro[1,3-oxazinane-6,4'-adamantane]-2-one?
The IUPAC name of 3-[(1S)-1-(4-bromophenyl)ethyl]-1'-hydroxyspiro[1,3-oxazinane-6,4'-adamantane]-2-one (CID 56595756) is 3-[(1S)-1-(4-bromophenyl)ethyl]-1'-hydroxyspiro[1,3-oxazinane-6,4'-adamantane]-2-one.
What is the SMILES notation for 3-[(1S)-1-(4-bromophenyl)ethyl]-1'-hydroxyspiro[1,3-oxazinane-6,4'-adamantane]-2-one?
The canonical SMILES for 3-[(1S)-1-(4-bromophenyl)ethyl]-1'-hydroxyspiro[1,3-oxazinane-6,4'-adamantane]-2-one is C[C@@H](c1ccc(Br)cc1)N1CCC2(OC1=O)C1CC3CC2CC(O)(C3)C1.
What is the InChIKey of 3-[(1S)-1-(4-bromophenyl)ethyl]-1'-hydroxyspiro[1,3-oxazinane-6,4'-adamantane]-2-one?
The InChIKey is LJJDWKAZXBYJCW-JOLXFYPXSA-N. The full InChI is InChI=1S/C21H26BrNO3/c1-13(15-2-4-18(22)5-3-15)23-7-6-21(26-19(23)24)16-8-14-9-17(21)12-20(25,10-14)11-16/h2-5,13-14,16-17,25H,6-12H2,1H3/t13-,14?,16?,17?,20?,21?/m0/s1.
What are the key properties of 3-[(1S)-1-(4-bromophenyl)ethyl]-1'-hydroxyspiro[1,3-oxazinane-6,4'-adamantane]-2-one?
3-[(1S)-1-(4-bromophenyl)ethyl]-1'-hydroxyspiro[1,3-oxazinane-6,4'-adamantane]-2-one has a molecular weight of 420.35 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-bromophenyl)ethyl]-1'-hydroxyspiro[1,3-oxazinane-6,4'-adamantane]-2-one is sourced from PubChem (CID 56595756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).