4-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one

C38H35N3O6 — CID 23957785

IUPAC4-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one
SMILESC[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(c2ccccc2)c2ccc(N3C(=O)COc4ccccc43)cc21
InChIInChI=1S/C38H35N3O6/c1-25(10-9-17-35(43)39-22-27-12-6-5-11-26(27)20-30(39)23-42)38(46)31-21-29(40-33-15-7-8-16-34(33)47-24-36(40)44)18-19-32(31)41(37(38)45)28-13-3-2-4-14-28/h2-16,18-19,21,25,30,42,46H,17,20,22-24H2,1H3/b10-9+/t25-,30-,38+/m0/s1
InChIKeyVIOKELHBPYAZBC-RZLGADITSA-N
MW629.71 g/mol
LogP5.14
Rot. Bonds7

About 4-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one

4-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one (PubChem CID 23957785) has the molecular formula C38H35N3O6 and a molecular weight of 629.71 g/mol. Its IUPAC name is 4-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one
PubChem CID23957785
Molecular FormulaC38H35N3O6
Molecular Weight629.71 g/mol
Exact Mass629.25
IUPAC Name4-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one
SMILESC[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(c2ccccc2)c2ccc(N3C(=O)COc4ccccc43)cc21
InChIInChI=1S/C38H35N3O6/c1-25(10-9-17-35(43)39-22-27-12-6-5-11-26(27)20-30(39)23-42)38(46)31-21-29(40-33-15-7-8-16-34(33)47-24-36(40)44)18-19-32(31)41(37(38)45)28-13-3-2-4-14-28/h2-16,18-19,21,25,30,42,46H,17,20,22-24H2,1H3/b10-9+/t25-,30-,38+/m0/s1
InChIKeyVIOKELHBPYAZBC-RZLGADITSA-N
XLogP5.14
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.71
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one (CID 23957785) is 4-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one is C[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(c2ccccc2)c2ccc(N3C(=O)COc4ccccc43)cc21.
What is the InChIKey of 4-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one?
The InChIKey is VIOKELHBPYAZBC-RZLGADITSA-N. The full InChI is InChI=1S/C38H35N3O6/c1-25(10-9-17-35(43)39-22-27-12-6-5-11-26(27)20-30(39)23-42)38(46)31-21-29(40-33-15-7-8-16-34(33)47-24-36(40)44)18-19-32(31)41(37(38)45)28-13-3-2-4-14-28/h2-16,18-19,21,25,30,42,46H,17,20,22-24H2,1H3/b10-9+/t25-,30-,38+/m0/s1.
What are the key properties of 4-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one?
4-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one has a molecular weight of 629.71 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 23957785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).