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

C32H27FN2O4S — CID 130327691

IUPAC(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-[(4-fluorophenyl)methyl]-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESO=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]12Cc1ccc(F)cc1
InChIInChI=1S/C32H27FN2O4S/c33-26-17-15-23(16-18-26)21-32-29(39-30(34-32)24-9-3-1-4-10-24)28-14-8-7-11-25(28)22-35(31(32)36)19-20-40(37,38)27-12-5-2-6-13-27/h1-18,29H,19-22H2/t29-,32-/m0/s1
InChIKeyWVDHAIRMFLRJNC-NYDCQLBNSA-N
MW554.64 g/mol
LogP5.14
Rot. Bonds7

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

(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-[(4-fluorophenyl)methyl]-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (PubChem CID 130327691) has the molecular formula C32H27FN2O4S and a molecular weight of 554.64 g/mol. Its IUPAC name is (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
PubChem CID130327691
Molecular FormulaC32H27FN2O4S
Molecular Weight554.64 g/mol
Exact Mass554.17
IUPAC Name(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-[(4-fluorophenyl)methyl]-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESO=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]12Cc1ccc(F)cc1
InChIInChI=1S/C32H27FN2O4S/c33-26-17-15-23(16-18-26)21-32-29(39-30(34-32)24-9-3-1-4-10-24)28-14-8-7-11-25(28)22-35(31(32)36)19-20-40(37,38)27-12-5-2-6-13-27/h1-18,29H,19-22H2/t29-,32-/m0/s1
InChIKeyWVDHAIRMFLRJNC-NYDCQLBNSA-N
XLogP5.14
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (CID 130327691) is (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is O=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]12Cc1ccc(F)cc1.
What is the InChIKey of (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-[(4-fluorophenyl)methyl]-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The InChIKey is WVDHAIRMFLRJNC-NYDCQLBNSA-N. The full InChI is InChI=1S/C32H27FN2O4S/c33-26-17-15-23(16-18-26)21-32-29(39-30(34-32)24-9-3-1-4-10-24)28-14-8-7-11-25(28)22-35(31(32)36)19-20-40(37,38)27-12-5-2-6-13-27/h1-18,29H,19-22H2/t29-,32-/m0/s1.
What are the key properties of (3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-[(4-fluorophenyl)methyl]-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-[(4-fluorophenyl)methyl]-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one has a molecular weight of 554.64 g/mol, XLogP of 5.14, 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-[(4-fluorophenyl)methyl]-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is sourced from PubChem (CID 130327691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).