N-[(2S,3R)-2-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-(4-fluorophenyl)acetamide

C37H39F2N3O5 — CID 118885183

IUPACN-[(2S,3R)-2-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-(4-fluorophenyl)acetamide
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Cc3ccc(F)cc3)c2O[C@@H]1CN(C)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C37H39F2N3O5/c1-24-20-42(25(2)23-43)37(45)32-5-4-6-33(40-35(44)19-26-7-11-28(38)12-8-26)36(32)47-34(24)22-41(3)21-27-9-15-30(16-10-27)46-31-17-13-29(39)14-18-31/h4-18,24-25,34,43H,19-23H2,1-3H3,(H,40,44)/t24-,25+,34-/m1/s1
InChIKeyLLPKPFWTYUYFOK-RDXDNIQESA-N
MW643.73 g/mol
LogP6.29
Rot. Bonds11

About N-[(2S,3R)-2-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-(4-fluorophenyl)acetamide

N-[(2S,3R)-2-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-(4-fluorophenyl)acetamide (PubChem CID 118885183) has the molecular formula C37H39F2N3O5 and a molecular weight of 643.73 g/mol. Its IUPAC name is N-[(2S,3R)-2-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-(4-fluorophenyl)acetamide
PubChem CID118885183
Molecular FormulaC37H39F2N3O5
Molecular Weight643.73 g/mol
Exact Mass643.29
IUPAC NameN-[(2S,3R)-2-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-(4-fluorophenyl)acetamide
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Cc3ccc(F)cc3)c2O[C@@H]1CN(C)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C37H39F2N3O5/c1-24-20-42(25(2)23-43)37(45)32-5-4-6-33(40-35(44)19-26-7-11-28(38)12-8-26)36(32)47-34(24)22-41(3)21-27-9-15-30(16-10-27)46-31-17-13-29(39)14-18-31/h4-18,24-25,34,43H,19-23H2,1-3H3,(H,40,44)/t24-,25+,34-/m1/s1
InChIKeyLLPKPFWTYUYFOK-RDXDNIQESA-N
XLogP6.29
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.73
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S,3R)-2-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-(4-fluorophenyl)acetamide with MolForge

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Related Compounds

2-(4-fluorophenyl)-N-[(2S,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(2-methylphenoxy)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide
CID 118874756
2-(4-fluorophenyl)-N-[(2S,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(N-methylanilino)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide
CID 118874846
2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide
CID 118885240
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(2S,3R)-2-[[[4-(2-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide
CID 118885212
N-[(2S,3R)-2-[[[4-(2-fluoro-4-methylphenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885359
2-[2,5-bis(trifluoromethyl)phenyl]-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide
CID 118885371
4-fluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide
CID 44500089
N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-[(3,4,5-trifluorophenyl)methyl]phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885291
N-[(2S,3R)-2-[[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885377
N-[(2S,3R)-2-[[(4-anilinophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885147
N-[(2S,3R)-2-[[[4-(3,5-dimethylphenyl)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885265
N-[(2S,3R)-2-[[[4-(2,4-dimethylphenyl)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885140

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[(2S,3R)-2-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-(4-fluorophenyl)acetamide (CID 118885183) is N-[(2S,3R)-2-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(2S,3R)-2-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(2S,3R)-2-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-(4-fluorophenyl)acetamide is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Cc3ccc(F)cc3)c2O[C@@H]1CN(C)Cc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of N-[(2S,3R)-2-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-(4-fluorophenyl)acetamide?
The InChIKey is LLPKPFWTYUYFOK-RDXDNIQESA-N. The full InChI is InChI=1S/C37H39F2N3O5/c1-24-20-42(25(2)23-43)37(45)32-5-4-6-33(40-35(44)19-26-7-11-28(38)12-8-26)36(32)47-34(24)22-41(3)21-27-9-15-30(16-10-27)46-31-17-13-29(39)14-18-31/h4-18,24-25,34,43H,19-23H2,1-3H3,(H,40,44)/t24-,25+,34-/m1/s1.
What are the key properties of N-[(2S,3R)-2-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-(4-fluorophenyl)acetamide?
N-[(2S,3R)-2-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-(4-fluorophenyl)acetamide has a molecular weight of 643.73 g/mol, XLogP of 6.29, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 118885183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).