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

C38H43FN4O4 — CID 118874846

IUPAC2-(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
SMILESCC(CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(N(C)c3ccccc3)cc2)Oc2c(NC(=O)Cc3ccc(F)cc3)cccc2C1=O
InChIInChI=1S/C38H43FN4O4/c1-26-22-43(27(2)25-44)38(46)33-11-8-12-34(40-36(45)21-28-13-17-30(39)18-14-28)37(33)47-35(26)24-41(3)23-29-15-19-32(20-16-29)42(4)31-9-6-5-7-10-31/h5-20,26-27,35,44H,21-25H2,1-4H3,(H,40,45)/t26-,27?,35-/m1/s1
InChIKeyOVCMWXPUNGFNDM-CJLKFQDYSA-N
MW638.78 g/mol
LogP6.13
Rot. Bonds11

About 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

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 (PubChem CID 118874846) has the molecular formula C38H43FN4O4 and a molecular weight of 638.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID118874846
Molecular FormulaC38H43FN4O4
Molecular Weight638.78 g/mol
Exact Mass638.33
IUPAC Name2-(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
SMILESCC(CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(N(C)c3ccccc3)cc2)Oc2c(NC(=O)Cc3ccc(F)cc3)cccc2C1=O
InChIInChI=1S/C38H43FN4O4/c1-26-22-43(27(2)25-44)38(46)33-11-8-12-34(40-36(45)21-28-13-17-30(39)18-14-28)37(33)47-35(26)24-41(3)23-29-15-19-32(20-16-29)42(4)31-9-6-5-7-10-31/h5-20,26-27,35,44H,21-25H2,1-4H3,(H,40,45)/t26-,27?,35-/m1/s1
InChIKeyOVCMWXPUNGFNDM-CJLKFQDYSA-N
XLogP6.13
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.78
LogP ≤ 56.13
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-(N-methylanilino)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide with MolForge

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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-(2-methylphenoxy)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide
CID 118874756
N-[(2S,3R)-2-[[[4-(N-butylanilino)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 118885218
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
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
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
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-(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
2-(4-fluorophenyl)-2-hydroxy-N-[(2S,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[(4-phenylsulfanylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide
CID 118874802
N-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide
CID 144580352
N-(2-aminophenyl)-N'-[(2S,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide
CID 44506587
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

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-(N-methylanilino)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-(N-methylanilino)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide (CID 118874846) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(N(C)c3ccccc3)cc2)Oc2c(NC(=O)Cc3ccc(F)cc3)cccc2C1=O.
What is the InChIKey of 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?
The InChIKey is OVCMWXPUNGFNDM-CJLKFQDYSA-N. The full InChI is InChI=1S/C38H43FN4O4/c1-26-22-43(27(2)25-44)38(46)33-11-8-12-34(40-36(45)21-28-13-17-30(39)18-14-28)37(33)47-35(26)24-41(3)23-29-15-19-32(20-16-29)42(4)31-9-6-5-7-10-31/h5-20,26-27,35,44H,21-25H2,1-4H3,(H,40,45)/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-(N-methylanilino)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-(N-methylanilino)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide has a molecular weight of 638.78 g/mol, XLogP of 6.13, 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-(N-methylanilino)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide is sourced from PubChem (CID 118874846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).