N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyridin-4-ylacetamide

C21H25N3O4 — CID 145011406

IUPACN-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyridin-4-ylacetamide
SMILESC[C@H]1COc2c(NC(=O)Cc3ccncc3)cccc2C(=O)N([C@@H](C)CO)C1
InChIInChI=1S/C21H25N3O4/c1-14-11-24(15(2)12-25)21(27)17-4-3-5-18(20(17)28-13-14)23-19(26)10-16-6-8-22-9-7-16/h3-9,14-15,25H,10-13H2,1-2H3,(H,23,26)/t14-,15+/m1/s1
InChIKeyGPFJAKLALPGZMD-CABCVRRESA-N
MW383.45 g/mol
LogP2.11
Rot. Bonds5

About N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyridin-4-ylacetamide

N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyridin-4-ylacetamide (PubChem CID 145011406) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyridin-4-ylacetamide.

Molecular Properties

Compound NameN-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyridin-4-ylacetamide
PubChem CID145011406
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyridin-4-ylacetamide
SMILESC[C@H]1COc2c(NC(=O)Cc3ccncc3)cccc2C(=O)N([C@@H](C)CO)C1
InChIInChI=1S/C21H25N3O4/c1-14-11-24(15(2)12-25)21(27)17-4-3-5-18(20(17)28-13-14)23-19(26)10-16-6-8-22-9-7-16/h3-9,14-15,25H,10-13H2,1-2H3,(H,23,26)/t14-,15+/m1/s1
InChIKeyGPFJAKLALPGZMD-CABCVRRESA-N
XLogP2.11
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyridin-4-ylacetamide with MolForge

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Related Compounds

4-[(dimethylamino)methyl]-N-ethyl-N-phenylaniline;N-[(3R)-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 145011521
N-[(3R)-5-[(2S)-1-aminopropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;N,N-dimethyl-1-(4-phenylsulfanylphenyl)methanamine
CID 145011408
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
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-(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
N-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
CID 123535112
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-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
CID 123360173
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,N-dimethylmethanamine;3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide
CID 144580447
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
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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyridin-4-ylacetamide?
The IUPAC name of N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyridin-4-ylacetamide (CID 145011406) is N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyridin-4-ylacetamide.
What is the SMILES notation for N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyridin-4-ylacetamide?
The canonical SMILES for N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyridin-4-ylacetamide is C[C@H]1COc2c(NC(=O)Cc3ccncc3)cccc2C(=O)N([C@@H](C)CO)C1.
What is the InChIKey of N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyridin-4-ylacetamide?
The InChIKey is GPFJAKLALPGZMD-CABCVRRESA-N. The full InChI is InChI=1S/C21H25N3O4/c1-14-11-24(15(2)12-25)21(27)17-4-3-5-18(20(17)28-13-14)23-19(26)10-16-6-8-22-9-7-16/h3-9,14-15,25H,10-13H2,1-2H3,(H,23,26)/t14-,15+/m1/s1.
What are the key properties of N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyridin-4-ylacetamide?
N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyridin-4-ylacetamide has a molecular weight of 383.45 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 145011406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).