2-[[(3S,3aS)-7-[(4R)-4-(hydroxymethyl)-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]isoindole-1,3-dione

C25H23N3O7 — CID 118581551

IUPAC2-[[(3S,3aS)-7-[(4R)-4-(hydroxymethyl)-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@@H]1OC(=O)N2c3ccc(N4CC[C@@H](CO)CC4=O)cc3OC[C@@H]12
InChIInChI=1S/C25H23N3O7/c29-12-14-7-8-26(22(30)9-14)15-5-6-18-20(10-15)34-13-19-21(35-25(33)28(18)19)11-27-23(31)16-3-1-2-4-17(16)24(27)32/h1-6,10,14,19,21,29H,7-9,11-13H2/t14-,19+,21+/m1/s1
InChIKeyPHZMPOZSAQYHKN-RFVSGWPVSA-N
MW477.47 g/mol
LogP1.80
Rot. Bonds4

About 2-[[(3S,3aS)-7-[(4R)-4-(hydroxymethyl)-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]isoindole-1,3-dione

2-[[(3S,3aS)-7-[(4R)-4-(hydroxymethyl)-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]isoindole-1,3-dione (PubChem CID 118581551) has the molecular formula C25H23N3O7 and a molecular weight of 477.47 g/mol. Its IUPAC name is 2-[[(3S,3aS)-7-[(4R)-4-(hydroxymethyl)-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(3S,3aS)-7-[(4R)-4-(hydroxymethyl)-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]isoindole-1,3-dione
PubChem CID118581551
Molecular FormulaC25H23N3O7
Molecular Weight477.47 g/mol
Exact Mass477.15
IUPAC Name2-[[(3S,3aS)-7-[(4R)-4-(hydroxymethyl)-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@@H]1OC(=O)N2c3ccc(N4CC[C@@H](CO)CC4=O)cc3OC[C@@H]12
InChIInChI=1S/C25H23N3O7/c29-12-14-7-8-26(22(30)9-14)15-5-6-18-20(10-15)34-13-19-21(35-25(33)28(18)19)11-27-23(31)16-3-1-2-4-17(16)24(27)32/h1-6,10,14,19,21,29H,7-9,11-13H2/t14-,19+,21+/m1/s1
InChIKeyPHZMPOZSAQYHKN-RFVSGWPVSA-N
XLogP1.80
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,3aS)-7-[(4R)-4-(hydroxymethyl)-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(3S,3aS)-7-[(4R)-4-(hydroxymethyl)-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]isoindole-1,3-dione (CID 118581551) is 2-[[(3S,3aS)-7-[(4R)-4-(hydroxymethyl)-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(3S,3aS)-7-[(4R)-4-(hydroxymethyl)-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(3S,3aS)-7-[(4R)-4-(hydroxymethyl)-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C[C@@H]1OC(=O)N2c3ccc(N4CC[C@@H](CO)CC4=O)cc3OC[C@@H]12.
What is the InChIKey of 2-[[(3S,3aS)-7-[(4R)-4-(hydroxymethyl)-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]isoindole-1,3-dione?
The InChIKey is PHZMPOZSAQYHKN-RFVSGWPVSA-N. The full InChI is InChI=1S/C25H23N3O7/c29-12-14-7-8-26(22(30)9-14)15-5-6-18-20(10-15)34-13-19-21(35-25(33)28(18)19)11-27-23(31)16-3-1-2-4-17(16)24(27)32/h1-6,10,14,19,21,29H,7-9,11-13H2/t14-,19+,21+/m1/s1.
What are the key properties of 2-[[(3S,3aS)-7-[(4R)-4-(hydroxymethyl)-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]isoindole-1,3-dione?
2-[[(3S,3aS)-7-[(4R)-4-(hydroxymethyl)-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]isoindole-1,3-dione has a molecular weight of 477.47 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,3aS)-7-[(4R)-4-(hydroxymethyl)-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 118581551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).