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

C38H42FN3O5 — CID 118874756

IUPAC2-(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
SMILESCc1ccccc1Oc1ccc(CN(C)C[C@H]2Oc3c(NC(=O)Cc4ccc(F)cc4)cccc3C(=O)N(C(C)CO)C[C@H]2C)cc1
InChIInChI=1S/C38H42FN3O5/c1-25-8-5-6-11-34(25)46-31-18-14-29(15-19-31)22-41(4)23-35-26(2)21-42(27(3)24-43)38(45)32-9-7-10-33(37(32)47-35)40-36(44)20-28-12-16-30(39)17-13-28/h5-19,26-27,35,43H,20-24H2,1-4H3,(H,40,44)/t26-,27?,35-/m1/s1
InChIKeyRKKGZHSKDTUANT-CJLKFQDYSA-N
MW639.77 g/mol
LogP6.46
Rot. Bonds11

About 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

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 (PubChem CID 118874756) has the molecular formula C38H42FN3O5 and a molecular weight of 639.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID118874756
Molecular FormulaC38H42FN3O5
Molecular Weight639.77 g/mol
Exact Mass639.31
IUPAC Name2-(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
SMILESCc1ccccc1Oc1ccc(CN(C)C[C@H]2Oc3c(NC(=O)Cc4ccc(F)cc4)cccc3C(=O)N(C(C)CO)C[C@H]2C)cc1
InChIInChI=1S/C38H42FN3O5/c1-25-8-5-6-11-34(25)46-31-18-14-29(15-19-31)22-41(4)23-35-26(2)21-42(27(3)24-43)38(45)32-9-7-10-33(37(32)47-35)40-36(44)20-28-12-16-30(39)17-13-28/h5-19,26-27,35,43H,20-24H2,1-4H3,(H,40,44)/t26-,27?,35-/m1/s1
InChIKeyRKKGZHSKDTUANT-CJLKFQDYSA-N
XLogP6.46
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.77
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[3,5-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-[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-[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)-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1Oc1ccc(CN(C)C[C@H]2Oc3c(NC(=O)Cc4ccc(F)cc4)cccc3C(=O)N(C(C)CO)C[C@H]2C)cc1.
What is the InChIKey of 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?
The InChIKey is RKKGZHSKDTUANT-CJLKFQDYSA-N. The full InChI is InChI=1S/C38H42FN3O5/c1-25-8-5-6-11-34(25)46-31-18-14-29(15-19-31)22-41(4)23-35-26(2)21-42(27(3)24-43)38(45)32-9-7-10-33(37(32)47-35)40-36(44)20-28-12-16-30(39)17-13-28/h5-19,26-27,35,43H,20-24H2,1-4H3,(H,40,44)/t26-,27?,35-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 639.77 g/mol, XLogP of 6.46, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118874756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).