(3S,4R,5R)-5-(azidomethyl)-2-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C25H35BrFN5O4 — CID 58419560

IUPAC(3S,4R,5R)-5-(azidomethyl)-2-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCOc1c(Br)ccc(F)c1CN1O[C@@H](CN=[N+]=[N-])[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C25H35BrFN5O4/c1-12-16-8-14(25(16,3)4)9-19(12)30-24(34)22-21(13(2)33)20(10-29-31-28)36-32(22)11-15-18(27)7-6-17(26)23(15)35-5/h6-7,12-14,16,19-22,33H,8-11H2,1-5H3,(H,30,34)/t12-,13-,14-,16+,19-,20-,21+,22-/m0/s1
InChIKeyVZSPAVVUVHHBFS-BQIMYOFBSA-N
MW568.49 g/mol
LogP4.58
Rot. Bonds8

About (3S,4R,5R)-5-(azidomethyl)-2-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-5-(azidomethyl)-2-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58419560) has the molecular formula C25H35BrFN5O4 and a molecular weight of 568.49 g/mol. Its IUPAC name is (3S,4R,5R)-5-(azidomethyl)-2-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-5-(azidomethyl)-2-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID58419560
Molecular FormulaC25H35BrFN5O4
Molecular Weight568.49 g/mol
Exact Mass567.19
IUPAC Name(3S,4R,5R)-5-(azidomethyl)-2-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCOc1c(Br)ccc(F)c1CN1O[C@@H](CN=[N+]=[N-])[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C25H35BrFN5O4/c1-12-16-8-14(25(16,3)4)9-19(12)30-24(34)22-21(13(2)33)20(10-29-31-28)36-32(22)11-15-18(27)7-6-17(26)23(15)35-5/h6-7,12-14,16,19-22,33H,8-11H2,1-5H3,(H,30,34)/t12-,13-,14-,16+,19-,20-,21+,22-/m0/s1
InChIKeyVZSPAVVUVHHBFS-BQIMYOFBSA-N
XLogP4.58
TPSA119.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.49
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-(azidomethyl)-2-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4R,5R)-5-(azidomethyl)-2-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58419560) is (3S,4R,5R)-5-(azidomethyl)-2-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3S,4R,5R)-5-(azidomethyl)-2-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4R,5R)-5-(azidomethyl)-2-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(Br)ccc(F)c1CN1O[C@@H](CN=[N+]=[N-])[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C.
What is the InChIKey of (3S,4R,5R)-5-(azidomethyl)-2-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is VZSPAVVUVHHBFS-BQIMYOFBSA-N. The full InChI is InChI=1S/C25H35BrFN5O4/c1-12-16-8-14(25(16,3)4)9-19(12)30-24(34)22-21(13(2)33)20(10-29-31-28)36-32(22)11-15-18(27)7-6-17(26)23(15)35-5/h6-7,12-14,16,19-22,33H,8-11H2,1-5H3,(H,30,34)/t12-,13-,14-,16+,19-,20-,21+,22-/m0/s1.
What are the key properties of (3S,4R,5R)-5-(azidomethyl)-2-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-5-(azidomethyl)-2-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 568.49 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-(azidomethyl)-2-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58419560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).