(3S,4R,5R)-2-[[3-[[(2-chloro-6-fluorophenyl)methyl-[(1S)-2-(dimethylamino)-1-phenylethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S)-2,7,7-trimethyl-3-bicyclo[3.1.1]hept-1(6)-enyl]-1,2-oxazolidine-3-carboxamide

C42H54ClFN4O4 — CID 89272439

About (3S,4R,5R)-2-[[3-[[(2-chloro-6-fluorophenyl)methyl-[(1S)-2-(dimethylamino)-1-phenylethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S)-2,7,7-trimethyl-3-bicyclo[3.1.1]hept-1(6)-enyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-2-[[3-[[(2-chloro-6-fluorophenyl)methyl-[(1S)-2-(dimethylamino)-1-phenylethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S)-2,7,7-trimethyl-3-bicyclo[3.1.1]hept-1(6)-enyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 89272439) has the molecular formula C42H54ClFN4O4 and a molecular weight of 733.37 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[[(2-chloro-6-fluorophenyl)methyl-[(1S)-2-(dimethylamino)-1-phenylethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S)-2,7,7-trimethyl-3-bicyclo[3.1.1]hept-1(6)-enyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5R)-2-[[3-[[(2-chloro-6-fluorophenyl)methyl-[(1S)-2-(dimethylamino)-1-phenylethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S)-2,7,7-trimethyl-3-bicyclo[3.1.1]hept-1(6)-enyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 89272439
• Molecular Formula: C42H54ClFN4O4
• Molecular Weight: 733.37 g/mol
• Exact Mass: 732.38
• IUPAC Name: (3S,4R,5R)-2-[[3-[[(2-chloro-6-fluorophenyl)methyl-[(1S)-2-(dimethylamino)-1-phenylethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S)-2,7,7-trimethyl-3-bicyclo[3.1.1]hept-1(6)-enyl]-1,2-oxazolidine-3-carboxamide
• SMILES: C[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(CN(Cc3c(F)cccc3Cl)[C@H](CN(C)C)c3ccccc3)c2)[C@@H]1C(=O)N[C@H]1C[C@H]2C=C([C@@H]1C)C2(C)C
• InChI: InChI=1S/C42H54ClFN4O4/c1-26-33-19-31(42(33,3)4)20-36(26)45-41(51)40-39(27(2)50)38(25-49)52-48(40)22-29-13-10-12-28(18-29)21-47(23-32-34(43)16-11-17-35(32)44)37(24-46(5)6)30-14-8-7-9-15-30/h7-19,26-27,31,36-40,49-50H,20-25H2,1-6H3,(H,45,51)/t26-,27-,31+,36-,37+,38-,39+,40-/m0/s1
• InChIKey: XPMBQVVDIRLTAZ-ALLUSLSPSA-N
• XLogP: 6.36
• TPSA: 88.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.37
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[[(2-chloro-6-fluorophenyl)methyl-[(1S)-2-(dimethylamino)-1-phenylethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S)-2,7,7-trimethyl-3-bicyclo[3.1.1]hept-1(6)-enyl]-1,2-oxazolidine-3-carboxamide?

The IUPAC name of (3S,4R,5R)-2-[[3-[[(2-chloro-6-fluorophenyl)methyl-[(1S)-2-(dimethylamino)-1-phenylethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S)-2,7,7-trimethyl-3-bicyclo[3.1.1]hept-1(6)-enyl]-1,2-oxazolidine-3-carboxamide (CID 89272439) is (3S,4R,5R)-2-[[3-[[(2-chloro-6-fluorophenyl)methyl-[(1S)-2-(dimethylamino)-1-phenylethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S)-2,7,7-trimethyl-3-bicyclo[3.1.1]hept-1(6)-enyl]-1,2-oxazolidine-3-carboxamide.

What is the SMILES notation for (3S,4R,5R)-2-[[3-[[(2-chloro-6-fluorophenyl)methyl-[(1S)-2-(dimethylamino)-1-phenylethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S)-2,7,7-trimethyl-3-bicyclo[3.1.1]hept-1(6)-enyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4R,5R)-2-[[3-[[(2-chloro-6-fluorophenyl)methyl-[(1S)-2-(dimethylamino)-1-phenylethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S)-2,7,7-trimethyl-3-bicyclo[3.1.1]hept-1(6)-enyl]-1,2-oxazolidine-3-carboxamide is C[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(CN(Cc3c(F)cccc3Cl)[C@H](CN(C)C)c3ccccc3)c2)[C@@H]1C(=O)N[C@H]1C[C@H]2C=C([C@@H]1C)C2(C)C.

What is the InChIKey of (3S,4R,5R)-2-[[3-[[(2-chloro-6-fluorophenyl)methyl-[(1S)-2-(dimethylamino)-1-phenylethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S)-2,7,7-trimethyl-3-bicyclo[3.1.1]hept-1(6)-enyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is XPMBQVVDIRLTAZ-ALLUSLSPSA-N. The full InChI is InChI=1S/C42H54ClFN4O4/c1-26-33-19-31(42(33,3)4)20-36(26)45-41(51)40-39(27(2)50)38(25-49)52-48(40)22-29-13-10-12-28(18-29)21-47(23-32-34(43)16-11-17-35(32)44)37(24-46(5)6)30-14-8-7-9-15-30/h7-19,26-27,31,36-40,49-50H,20-25H2,1-6H3,(H,45,51)/t26-,27-,31+,36-,37+,38-,39+,40-/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[[(2-chloro-6-fluorophenyl)methyl-[(1S)-2-(dimethylamino)-1-phenylethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S)-2,7,7-trimethyl-3-bicyclo[3.1.1]hept-1(6)-enyl]-1,2-oxazolidine-3-carboxamide?

(3S,4R,5R)-2-[[3-[[(2-chloro-6-fluorophenyl)methyl-[(1S)-2-(dimethylamino)-1-phenylethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S)-2,7,7-trimethyl-3-bicyclo[3.1.1]hept-1(6)-enyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 733.37 g/mol, XLogP of 6.36, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[[(2-chloro-6-fluorophenyl)methyl-[(1S)-2-(dimethylamino)-1-phenylethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S)-2,7,7-trimethyl-3-bicyclo[3.1.1]hept-1(6)-enyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 89272439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).