(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one

C26H24N2O4S — CID 145355964

IUPAC(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESCc1ccc(C2=N[C@@H]3C(=O)N(CCS(=O)(=O)c4ccccc4)Cc4ccccc4[C@@H]3O2)cc1
InChIInChI=1S/C26H24N2O4S/c1-18-11-13-19(14-12-18)25-27-23-24(32-25)22-10-6-5-7-20(22)17-28(26(23)29)15-16-33(30,31)21-8-3-2-4-9-21/h2-14,23-24H,15-17H2,1H3/t23-,24-/m0/s1
InChIKeyXQJRUJAFFKSQRK-ZEQRLZLVSA-N
MW460.56 g/mol
LogP3.70
Rot. Bonds5

About (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one

(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (PubChem CID 145355964) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.

Molecular Properties

Compound Name(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
PubChem CID145355964
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Name(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESCc1ccc(C2=N[C@@H]3C(=O)N(CCS(=O)(=O)c4ccccc4)Cc4ccccc4[C@@H]3O2)cc1
InChIInChI=1S/C26H24N2O4S/c1-18-11-13-19(14-12-18)25-27-23-24(32-25)22-10-6-5-7-20(22)17-28(26(23)29)15-16-33(30,31)21-8-3-2-4-9-21/h2-14,23-24H,15-17H2,1H3/t23-,24-/m0/s1
InChIKeyXQJRUJAFFKSQRK-ZEQRLZLVSA-N
XLogP3.70
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The IUPAC name of (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (CID 145355964) is (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.
What is the SMILES notation for (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The canonical SMILES for (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is Cc1ccc(C2=N[C@@H]3C(=O)N(CCS(=O)(=O)c4ccccc4)Cc4ccccc4[C@@H]3O2)cc1.
What is the InChIKey of (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The InChIKey is XQJRUJAFFKSQRK-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-18-11-13-19(14-12-18)25-27-23-24(32-25)22-10-6-5-7-20(22)17-28(26(23)29)15-16-33(30,31)21-8-3-2-4-9-21/h2-14,23-24H,15-17H2,1H3/t23-,24-/m0/s1.
What are the key properties of (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one has a molecular weight of 460.56 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is sourced from PubChem (CID 145355964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).