(3S,4R,5R)-2-[[3-[[[cyclohexyl-(2-fluorophenyl)methyl]-[2-(dimethylamino)ethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C42H63FN4O4 — CID 59560718

About (3S,4R,5R)-2-[[3-[[[cyclohexyl-(2-fluorophenyl)methyl]-[2-(dimethylamino)ethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-2-[[3-[[[cyclohexyl-(2-fluorophenyl)methyl]-[2-(dimethylamino)ethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 59560718) has the molecular formula C42H63FN4O4 and a molecular weight of 706.99 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[[[cyclohexyl-(2-fluorophenyl)methyl]-[2-(dimethylamino)ethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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)-2-[[3-[[[cyclohexyl-(2-fluorophenyl)methyl]-[2-(dimethylamino)ethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 59560718
• Molecular Formula: C42H63FN4O4
• Molecular Weight: 706.99 g/mol
• Exact Mass: 706.48
• IUPAC Name: (3S,4R,5R)-2-[[3-[[[cyclohexyl-(2-fluorophenyl)methyl]-[2-(dimethylamino)ethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: C[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(CN(CCN(C)C)C(c3ccccc3F)C3CCCCC3)c2)C[C@@H]2C[C@H]1C2(C)C
• InChI: InChI=1S/C42H63FN4O4/c1-27-34-22-32(42(34,3)4)23-36(27)44-41(50)40-38(28(2)49)37(26-48)51-47(40)25-30-14-12-13-29(21-30)24-46(20-19-45(5)6)39(31-15-8-7-9-16-31)33-17-10-11-18-35(33)43/h10-14,17-18,21,27-28,31-32,34,36-40,48-49H,7-9,15-16,19-20,22-26H2,1-6H3,(H,44,50)/t27-,28-,32-,34+,36-,37-,38+,39?,40-/m0/s1
• InChIKey: KILKPDSNEOADIH-DZICJSKRSA-N
• XLogP: 6.17
• TPSA: 88.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.99
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[[[cyclohexyl-(2-fluorophenyl)methyl]-[2-(dimethylamino)ethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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)-2-[[3-[[[cyclohexyl-(2-fluorophenyl)methyl]-[2-(dimethylamino)ethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 59560718) is (3S,4R,5R)-2-[[3-[[[cyclohexyl-(2-fluorophenyl)methyl]-[2-(dimethylamino)ethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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)-2-[[3-[[[cyclohexyl-(2-fluorophenyl)methyl]-[2-(dimethylamino)ethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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)-2-[[3-[[[cyclohexyl-(2-fluorophenyl)methyl]-[2-(dimethylamino)ethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is C[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(CN(CCN(C)C)C(c3ccccc3F)C3CCCCC3)c2)C[C@@H]2C[C@H]1C2(C)C.

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

The InChIKey is KILKPDSNEOADIH-DZICJSKRSA-N. The full InChI is InChI=1S/C42H63FN4O4/c1-27-34-22-32(42(34,3)4)23-36(27)44-41(50)40-38(28(2)49)37(26-48)51-47(40)25-30-14-12-13-29(21-30)24-46(20-19-45(5)6)39(31-15-8-7-9-16-31)33-17-10-11-18-35(33)43/h10-14,17-18,21,27-28,31-32,34,36-40,48-49H,7-9,15-16,19-20,22-26H2,1-6H3,(H,44,50)/t27-,28-,32-,34+,36-,37-,38+,39?,40-/m0/s1.

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

(3S,4R,5R)-2-[[3-[[[cyclohexyl-(2-fluorophenyl)methyl]-[2-(dimethylamino)ethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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 706.99 g/mol, XLogP of 6.17, 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-[[[cyclohexyl-(2-fluorophenyl)methyl]-[2-(dimethylamino)ethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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 59560718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).