6-(3-amino-2,2-dimethylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one

C23H27BrFIN2O2 — CID 68727647

IUPAC6-(3-amino-2,2-dimethylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
SMILESCC(C)(CN)CC1(c2ccc(F)cc2)CCN([C@@](C)(I)c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C23H27BrFIN2O2/c1-21(2,15-27)14-23(17-6-10-19(25)11-7-17)12-13-28(20(29)30-23)22(3,26)16-4-8-18(24)9-5-16/h4-11H,12-15,27H2,1-3H3/t22-,23?/m1/s1
InChIKeyPNYSACJJGNFECM-WTQRLHSKSA-N
MW589.29 g/mol
LogP6.31
Rot. Bonds6

About 6-(3-amino-2,2-dimethylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one

6-(3-amino-2,2-dimethylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one (PubChem CID 68727647) has the molecular formula C23H27BrFIN2O2 and a molecular weight of 589.29 g/mol. Its IUPAC name is 6-(3-amino-2,2-dimethylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-(3-amino-2,2-dimethylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
PubChem CID68727647
Molecular FormulaC23H27BrFIN2O2
Molecular Weight589.29 g/mol
Exact Mass588.03
IUPAC Name6-(3-amino-2,2-dimethylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
SMILESCC(C)(CN)CC1(c2ccc(F)cc2)CCN([C@@](C)(I)c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C23H27BrFIN2O2/c1-21(2,15-27)14-23(17-6-10-19(25)11-7-17)12-13-28(20(29)30-23)22(3,26)16-4-8-18(24)9-5-16/h4-11H,12-15,27H2,1-3H3/t22-,23?/m1/s1
InChIKeyPNYSACJJGNFECM-WTQRLHSKSA-N
XLogP6.31
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.29
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-2,2-dimethylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The IUPAC name of 6-(3-amino-2,2-dimethylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one (CID 68727647) is 6-(3-amino-2,2-dimethylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 6-(3-amino-2,2-dimethylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The canonical SMILES for 6-(3-amino-2,2-dimethylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one is CC(C)(CN)CC1(c2ccc(F)cc2)CCN([C@@](C)(I)c2ccc(Br)cc2)C(=O)O1.
What is the InChIKey of 6-(3-amino-2,2-dimethylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The InChIKey is PNYSACJJGNFECM-WTQRLHSKSA-N. The full InChI is InChI=1S/C23H27BrFIN2O2/c1-21(2,15-27)14-23(17-6-10-19(25)11-7-17)12-13-28(20(29)30-23)22(3,26)16-4-8-18(24)9-5-16/h4-11H,12-15,27H2,1-3H3/t22-,23?/m1/s1.
What are the key properties of 6-(3-amino-2,2-dimethylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
6-(3-amino-2,2-dimethylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one has a molecular weight of 589.29 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-2,2-dimethylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 68727647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).