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

C33H29NO4S — CID 130297790

IUPAC(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydrofuro[3,2-d][2]benzazepin-4-one
SMILESO=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccccc2[C@@H]2OC(c3ccccc3)=C[C@]12Cc1ccccc1
InChIInChI=1S/C33H29NO4S/c35-32-33(22-25-12-4-1-5-13-25)23-30(26-14-6-2-7-15-26)38-31(33)29-19-11-10-16-27(29)24-34(32)20-21-39(36,37)28-17-8-3-9-18-28/h1-19,23,31H,20-22,24H2/t31-,33-/m0/s1
InChIKeyDWFYFQFRHJKOGD-WEZIJMHWSA-N
MW535.67 g/mol
LogP5.84
Rot. Bonds7

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

(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydrofuro[3,2-d][2]benzazepin-4-one (PubChem CID 130297790) has the molecular formula C33H29NO4S and a molecular weight of 535.67 g/mol. Its IUPAC name is (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydrofuro[3,2-d][2]benzazepin-4-one.

Molecular Properties

Compound Name(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydrofuro[3,2-d][2]benzazepin-4-one
PubChem CID130297790
Molecular FormulaC33H29NO4S
Molecular Weight535.67 g/mol
Exact Mass535.18
IUPAC Name(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydrofuro[3,2-d][2]benzazepin-4-one
SMILESO=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccccc2[C@@H]2OC(c3ccccc3)=C[C@]12Cc1ccccc1
InChIInChI=1S/C33H29NO4S/c35-32-33(22-25-12-4-1-5-13-25)23-30(26-14-6-2-7-15-26)38-31(33)29-19-11-10-16-27(29)24-34(32)20-21-39(36,37)28-17-8-3-9-18-28/h1-19,23,31H,20-22,24H2/t31-,33-/m0/s1
InChIKeyDWFYFQFRHJKOGD-WEZIJMHWSA-N
XLogP5.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.67
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydrofuro[3,2-d][2]benzazepin-4-one?
The IUPAC name of (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydrofuro[3,2-d][2]benzazepin-4-one (CID 130297790) is (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydrofuro[3,2-d][2]benzazepin-4-one.
What is the SMILES notation for (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydrofuro[3,2-d][2]benzazepin-4-one?
The canonical SMILES for (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydrofuro[3,2-d][2]benzazepin-4-one is O=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccccc2[C@@H]2OC(c3ccccc3)=C[C@]12Cc1ccccc1.
What is the InChIKey of (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydrofuro[3,2-d][2]benzazepin-4-one?
The InChIKey is DWFYFQFRHJKOGD-WEZIJMHWSA-N. The full InChI is InChI=1S/C33H29NO4S/c35-32-33(22-25-12-4-1-5-13-25)23-30(26-14-6-2-7-15-26)38-31(33)29-19-11-10-16-27(29)24-34(32)20-21-39(36,37)28-17-8-3-9-18-28/h1-19,23,31H,20-22,24H2/t31-,33-/m0/s1.
What are the key properties of (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydrofuro[3,2-d][2]benzazepin-4-one?
(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydrofuro[3,2-d][2]benzazepin-4-one has a molecular weight of 535.67 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydrofuro[3,2-d][2]benzazepin-4-one is sourced from PubChem (CID 130297790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).