tert-butyl 3-[(3aS,10bS)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate

C34H38N2O6 — CID 24868669

IUPACtert-butyl 3-[(3aS,10bS)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate
SMILESCC(C)(C)OC(=O)CC[C@]12N=C(c3ccc(OCCCO)cc3)O[C@H]1c1ccccc1CN(Cc1ccccc1)C2=O
InChIInChI=1S/C34H38N2O6/c1-33(2,3)42-29(38)18-19-34-30(41-31(35-34)25-14-16-27(17-15-25)40-21-9-20-37)28-13-8-7-12-26(28)23-36(32(34)39)22-24-10-5-4-6-11-24/h4-8,10-17,30,37H,9,18-23H2,1-3H3/t30-,34-/m0/s1
InChIKeyALJJMKKXBSSNQC-NHZFLZHXSA-N
MW570.69 g/mol
LogP5.37
Rot. Bonds10

About tert-butyl 3-[(3aS,10bS)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate

tert-butyl 3-[(3aS,10bS)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate (PubChem CID 24868669) has the molecular formula C34H38N2O6 and a molecular weight of 570.69 g/mol. Its IUPAC name is tert-butyl 3-[(3aS,10bS)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(3aS,10bS)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate
PubChem CID24868669
Molecular FormulaC34H38N2O6
Molecular Weight570.69 g/mol
Exact Mass570.27
IUPAC Nametert-butyl 3-[(3aS,10bS)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate
SMILESCC(C)(C)OC(=O)CC[C@]12N=C(c3ccc(OCCCO)cc3)O[C@H]1c1ccccc1CN(Cc1ccccc1)C2=O
InChIInChI=1S/C34H38N2O6/c1-33(2,3)42-29(38)18-19-34-30(41-31(35-34)25-14-16-27(17-15-25)40-21-9-20-37)28-13-8-7-12-26(28)23-36(32(34)39)22-24-10-5-4-6-11-24/h4-8,10-17,30,37H,9,18-23H2,1-3H3/t30-,34-/m0/s1
InChIKeyALJJMKKXBSSNQC-NHZFLZHXSA-N
XLogP5.37
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(3aS,10bS)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3aS,10bS)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate?
The IUPAC name of tert-butyl 3-[(3aS,10bS)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate (CID 24868669) is tert-butyl 3-[(3aS,10bS)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(3aS,10bS)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(3aS,10bS)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate is CC(C)(C)OC(=O)CC[C@]12N=C(c3ccc(OCCCO)cc3)O[C@H]1c1ccccc1CN(Cc1ccccc1)C2=O.
What is the InChIKey of tert-butyl 3-[(3aS,10bS)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate?
The InChIKey is ALJJMKKXBSSNQC-NHZFLZHXSA-N. The full InChI is InChI=1S/C34H38N2O6/c1-33(2,3)42-29(38)18-19-34-30(41-31(35-34)25-14-16-27(17-15-25)40-21-9-20-37)28-13-8-7-12-26(28)23-36(32(34)39)22-24-10-5-4-6-11-24/h4-8,10-17,30,37H,9,18-23H2,1-3H3/t30-,34-/m0/s1.
What are the key properties of tert-butyl 3-[(3aS,10bS)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate?
tert-butyl 3-[(3aS,10bS)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate has a molecular weight of 570.69 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3aS,10bS)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate is sourced from PubChem (CID 24868669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).