[(5S)-11-[amino(hydroxy)methyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2R)-2-acetyloxy-2-phenylacetate

C25H24N2O5 — CID 130348249

IUPAC[(5S)-11-[amino(hydroxy)methyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2R)-2-acetyloxy-2-phenylacetate
SMILESCC(=O)O[C@@H](C(=O)O[C@H]1Cc2ccccc2N(C(N)O)c2ccccc21)c1ccccc1
InChIInChI=1S/C25H24N2O5/c1-16(28)31-23(17-9-3-2-4-10-17)24(29)32-22-15-18-11-5-7-13-20(18)27(25(26)30)21-14-8-6-12-19(21)22/h2-14,22-23,25,30H,15,26H2,1H3/t22-,23+,25?/m0/s1
InChIKeyYVPLYKMAFGHUTM-YGHPRADISA-N
MW432.48 g/mol
LogP3.50
Rot. Bonds5

About [(5S)-11-[amino(hydroxy)methyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2R)-2-acetyloxy-2-phenylacetate

[(5S)-11-[amino(hydroxy)methyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2R)-2-acetyloxy-2-phenylacetate (PubChem CID 130348249) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is [(5S)-11-[amino(hydroxy)methyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2R)-2-acetyloxy-2-phenylacetate.

Molecular Properties

Compound Name[(5S)-11-[amino(hydroxy)methyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2R)-2-acetyloxy-2-phenylacetate
PubChem CID130348249
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name[(5S)-11-[amino(hydroxy)methyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2R)-2-acetyloxy-2-phenylacetate
SMILESCC(=O)O[C@@H](C(=O)O[C@H]1Cc2ccccc2N(C(N)O)c2ccccc21)c1ccccc1
InChIInChI=1S/C25H24N2O5/c1-16(28)31-23(17-9-3-2-4-10-17)24(29)32-22-15-18-11-5-7-13-20(18)27(25(26)30)21-14-8-6-12-19(21)22/h2-14,22-23,25,30H,15,26H2,1H3/t22-,23+,25?/m0/s1
InChIKeyYVPLYKMAFGHUTM-YGHPRADISA-N
XLogP3.50
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2-[(4bR,9bS)-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl]-2-oxo-1-phenylethyl] acetate
CID 124853991
[(1R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxo-1-phenylethyl] acetate
CID 7282772
acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
cyclohex-2-en-1-yl 2-acetyloxy-2-phenylacetate
CID 14926823
[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-acetyloxy-2-phenylacetate
CID 101492909
7-bicyclo[4.2.0]octa-1,3,5-trienyl acetate;carbon monoxide;chromium
CID 134872418
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] acetate
CID 901702
prop-2-ynyl 2-acetyloxy-2-phenylacetate
CID 10911413
5-ethoxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
CID 2847675
(2,3,3-trifluoro-1-phenylprop-2-enyl) acetate
CID 11984228
2-O-[(5R)-11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl] 1-O-[[ethyl-[(1S)-1-phenylethyl]amino]methyl] benzene-1,2-dicarboxylate
CID 163750392
ethenyl 2-acetyloxy-2-phenylacetate
CID 174358025

Frequently Asked Questions

What is the IUPAC name of [(5S)-11-[amino(hydroxy)methyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2R)-2-acetyloxy-2-phenylacetate?
The IUPAC name of [(5S)-11-[amino(hydroxy)methyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2R)-2-acetyloxy-2-phenylacetate (CID 130348249) is [(5S)-11-[amino(hydroxy)methyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2R)-2-acetyloxy-2-phenylacetate.
What is the SMILES notation for [(5S)-11-[amino(hydroxy)methyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2R)-2-acetyloxy-2-phenylacetate?
The canonical SMILES for [(5S)-11-[amino(hydroxy)methyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2R)-2-acetyloxy-2-phenylacetate is CC(=O)O[C@@H](C(=O)O[C@H]1Cc2ccccc2N(C(N)O)c2ccccc21)c1ccccc1.
What is the InChIKey of [(5S)-11-[amino(hydroxy)methyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2R)-2-acetyloxy-2-phenylacetate?
The InChIKey is YVPLYKMAFGHUTM-YGHPRADISA-N. The full InChI is InChI=1S/C25H24N2O5/c1-16(28)31-23(17-9-3-2-4-10-17)24(29)32-22-15-18-11-5-7-13-20(18)27(25(26)30)21-14-8-6-12-19(21)22/h2-14,22-23,25,30H,15,26H2,1H3/t22-,23+,25?/m0/s1.
What are the key properties of [(5S)-11-[amino(hydroxy)methyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2R)-2-acetyloxy-2-phenylacetate?
[(5S)-11-[amino(hydroxy)methyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2R)-2-acetyloxy-2-phenylacetate has a molecular weight of 432.48 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-11-[amino(hydroxy)methyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2R)-2-acetyloxy-2-phenylacetate is sourced from PubChem (CID 130348249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).