(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-9-chloro-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one

C32H27ClN2O4S — CID 130327709

IUPAC(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-9-chloro-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESO=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccc(Cl)cc2[C@@H]2OC(c3ccccc3)=N[C@]12Cc1ccccc1
InChIInChI=1S/C32H27ClN2O4S/c33-26-17-16-25-22-35(18-19-40(37,38)27-14-8-3-9-15-27)31(36)32(21-23-10-4-1-5-11-23)29(28(25)20-26)39-30(34-32)24-12-6-2-7-13-24/h1-17,20,29H,18-19,21-22H2/t29-,32-/m0/s1
InChIKeyMIKOZTRIMDQHSY-NYDCQLBNSA-N
MW571.10 g/mol
LogP5.66
Rot. Bonds7

About (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-9-chloro-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one

(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-9-chloro-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (PubChem CID 130327709) has the molecular formula C32H27ClN2O4S and a molecular weight of 571.10 g/mol. Its IUPAC name is (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-9-chloro-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.

Molecular Properties

Compound Name(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-9-chloro-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
PubChem CID130327709
Molecular FormulaC32H27ClN2O4S
Molecular Weight571.10 g/mol
Exact Mass570.14
IUPAC Name(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-9-chloro-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESO=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccc(Cl)cc2[C@@H]2OC(c3ccccc3)=N[C@]12Cc1ccccc1
InChIInChI=1S/C32H27ClN2O4S/c33-26-17-16-25-22-35(18-19-40(37,38)27-14-8-3-9-15-27)31(36)32(21-23-10-4-1-5-11-23)29(28(25)20-26)39-30(34-32)24-12-6-2-7-13-24/h1-17,20,29H,18-19,21-22H2/t29-,32-/m0/s1
InChIKeyMIKOZTRIMDQHSY-NYDCQLBNSA-N
XLogP5.66
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.10
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-9-chloro-2-phenyl-6,10b-dihydro-[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-9-chloro-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The IUPAC name of (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-9-chloro-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (CID 130327709) is (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-9-chloro-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.
What is the SMILES notation for (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-9-chloro-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The canonical SMILES for (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-9-chloro-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is O=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccc(Cl)cc2[C@@H]2OC(c3ccccc3)=N[C@]12Cc1ccccc1.
What is the InChIKey of (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-9-chloro-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The InChIKey is MIKOZTRIMDQHSY-NYDCQLBNSA-N. The full InChI is InChI=1S/C32H27ClN2O4S/c33-26-17-16-25-22-35(18-19-40(37,38)27-14-8-3-9-15-27)31(36)32(21-23-10-4-1-5-11-23)29(28(25)20-26)39-30(34-32)24-12-6-2-7-13-24/h1-17,20,29H,18-19,21-22H2/t29-,32-/m0/s1.
What are the key properties of (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-9-chloro-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-9-chloro-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one has a molecular weight of 571.10 g/mol, XLogP of 5.66, 7 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-9-chloro-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is sourced from PubChem (CID 130327709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).