(3aR,10bR)-3a-[2-(benzenesulfonyl)ethyl]-5-benzoyl-2-[4-(3-hydroxypropoxy)phenyl]-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one

C35H32N2O7S — CID 24868670

About (3aR,10bR)-3a-[2-(benzenesulfonyl)ethyl]-5-benzoyl-2-[4-(3-hydroxypropoxy)phenyl]-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one

(3aR,10bR)-3a-[2-(benzenesulfonyl)ethyl]-5-benzoyl-2-[4-(3-hydroxypropoxy)phenyl]-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (PubChem CID 24868670) has the molecular formula C35H32N2O7S and a molecular weight of 624.72 g/mol. Its IUPAC name is (3aR,10bR)-3a-[2-(benzenesulfonyl)ethyl]-5-benzoyl-2-[4-(3-hydroxypropoxy)phenyl]-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.

Molecular Properties

• Compound Name: (3aR,10bR)-3a-[2-(benzenesulfonyl)ethyl]-5-benzoyl-2-[4-(3-hydroxypropoxy)phenyl]-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
• PubChem CID: 24868670
• Molecular Formula: C35H32N2O7S
• Molecular Weight: 624.72 g/mol
• Exact Mass: 624.19
• IUPAC Name: (3aR,10bR)-3a-[2-(benzenesulfonyl)ethyl]-5-benzoyl-2-[4-(3-hydroxypropoxy)phenyl]-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
• SMILES: O=C(c1ccccc1)N1Cc2ccccc2[C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(CCS(=O)(=O)c2ccccc2)C1=O
• InChI: InChI=1S/C35H32N2O7S/c38-21-9-22-43-28-18-16-25(17-19-28)32-36-35(20-23-45(41,42)29-13-5-2-6-14-29)31(44-32)30-15-8-7-12-27(30)24-37(34(35)40)33(39)26-10-3-1-4-11-26/h1-8,10-19,31,38H,9,20-24H2/t31-,35-/m1/s1
• InChIKey: RILHBSYXTMFGCD-CYEXUTLASA-N
• XLogP: 4.75
• TPSA: 122.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.72
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,10bR)-3a-[2-(benzenesulfonyl)ethyl]-5-benzoyl-2-[4-(3-hydroxypropoxy)phenyl]-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?

The IUPAC name of (3aR,10bR)-3a-[2-(benzenesulfonyl)ethyl]-5-benzoyl-2-[4-(3-hydroxypropoxy)phenyl]-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (CID 24868670) is (3aR,10bR)-3a-[2-(benzenesulfonyl)ethyl]-5-benzoyl-2-[4-(3-hydroxypropoxy)phenyl]-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.

What is the SMILES notation for (3aR,10bR)-3a-[2-(benzenesulfonyl)ethyl]-5-benzoyl-2-[4-(3-hydroxypropoxy)phenyl]-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?

The canonical SMILES for (3aR,10bR)-3a-[2-(benzenesulfonyl)ethyl]-5-benzoyl-2-[4-(3-hydroxypropoxy)phenyl]-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is O=C(c1ccccc1)N1Cc2ccccc2[C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(CCS(=O)(=O)c2ccccc2)C1=O.

What is the InChIKey of (3aR,10bR)-3a-[2-(benzenesulfonyl)ethyl]-5-benzoyl-2-[4-(3-hydroxypropoxy)phenyl]-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?

The InChIKey is RILHBSYXTMFGCD-CYEXUTLASA-N. The full InChI is InChI=1S/C35H32N2O7S/c38-21-9-22-43-28-18-16-25(17-19-28)32-36-35(20-23-45(41,42)29-13-5-2-6-14-29)31(44-32)30-15-8-7-12-27(30)24-37(34(35)40)33(39)26-10-3-1-4-11-26/h1-8,10-19,31,38H,9,20-24H2/t31-,35-/m1/s1.

What are the key properties of (3aR,10bR)-3a-[2-(benzenesulfonyl)ethyl]-5-benzoyl-2-[4-(3-hydroxypropoxy)phenyl]-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?

(3aR,10bR)-3a-[2-(benzenesulfonyl)ethyl]-5-benzoyl-2-[4-(3-hydroxypropoxy)phenyl]-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one has a molecular weight of 624.72 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,10bR)-3a-[2-(benzenesulfonyl)ethyl]-5-benzoyl-2-[4-(3-hydroxypropoxy)phenyl]-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is sourced from PubChem (CID 24868670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).