(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,6a,10a,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one

C26H26N2O4S — CID 130335375

IUPAC(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,6a,10a,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESO=C1N(CCS(=O)(=O)c2ccccc2)CC2C=CC=CC2[C@@H]2OC=N[C@]12Cc1ccccc1
InChIInChI=1S/C26H26N2O4S/c29-25-26(17-20-9-3-1-4-10-20)24(32-19-27-26)23-14-8-7-11-21(23)18-28(25)15-16-33(30,31)22-12-5-2-6-13-22/h1-14,19,21,23-24H,15-18H2/t21?,23?,24-,26-/m0/s1
InChIKeyCMYPPGKMYSVMQL-QPUKEYEASA-N
MW462.57 g/mol
LogP3.07
Rot. Bonds6

About (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,6a,10a,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one

(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,6a,10a,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (PubChem CID 130335375) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,6a,10a,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.

Molecular Properties

Compound Name(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,6a,10a,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
PubChem CID130335375
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Name(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,6a,10a,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESO=C1N(CCS(=O)(=O)c2ccccc2)CC2C=CC=CC2[C@@H]2OC=N[C@]12Cc1ccccc1
InChIInChI=1S/C26H26N2O4S/c29-25-26(17-20-9-3-1-4-10-20)24(32-19-27-26)23-14-8-7-11-21(23)18-28(25)15-16-33(30,31)22-12-5-2-6-13-22/h1-14,19,21,23-24H,15-18H2/t21?,23?,24-,26-/m0/s1
InChIKeyCMYPPGKMYSVMQL-QPUKEYEASA-N
XLogP3.07
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,6a,10a,10b-tetrahydro-[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]-3a-benzyl-6,6a,10a,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The IUPAC name of (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,6a,10a,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (CID 130335375) is (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,6a,10a,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.
What is the SMILES notation for (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,6a,10a,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The canonical SMILES for (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,6a,10a,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is O=C1N(CCS(=O)(=O)c2ccccc2)CC2C=CC=CC2[C@@H]2OC=N[C@]12Cc1ccccc1.
What is the InChIKey of (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,6a,10a,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The InChIKey is CMYPPGKMYSVMQL-QPUKEYEASA-N. The full InChI is InChI=1S/C26H26N2O4S/c29-25-26(17-20-9-3-1-4-10-20)24(32-19-27-26)23-14-8-7-11-21(23)18-28(25)15-16-33(30,31)22-12-5-2-6-13-22/h1-14,19,21,23-24H,15-18H2/t21?,23?,24-,26-/m0/s1.
What are the key properties of (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,6a,10a,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,6a,10a,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one has a molecular weight of 462.57 g/mol, XLogP of 3.07, 6 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]-3a-benzyl-6,6a,10a,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is sourced from PubChem (CID 130335375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).