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

C17H14N2O2 — CID 155527370

IUPAC(3aS,10bS)-2-phenyl-3a,5,6,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESO=C1NCc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@H]12
InChIInChI=1S/C17H14N2O2/c20-16-14-15(13-9-5-4-8-12(13)10-18-16)21-17(19-14)11-6-2-1-3-7-11/h1-9,14-15H,10H2,(H,18,20)/t14-,15-/m0/s1
InChIKeyYCJVREWLOMCTOA-GJZGRUSLSA-N
MW278.31 g/mol
LogP2.20
Rot. Bonds1

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

(3aS,10bS)-2-phenyl-3a,5,6,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (PubChem CID 155527370) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is (3aS,10bS)-2-phenyl-3a,5,6,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.

Molecular Properties

Compound Name(3aS,10bS)-2-phenyl-3a,5,6,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
PubChem CID155527370
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name(3aS,10bS)-2-phenyl-3a,5,6,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESO=C1NCc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@H]12
InChIInChI=1S/C17H14N2O2/c20-16-14-15(13-9-5-4-8-12(13)10-18-16)21-17(19-14)11-6-2-1-3-7-11/h1-9,14-15H,10H2,(H,18,20)/t14-,15-/m0/s1
InChIKeyYCJVREWLOMCTOA-GJZGRUSLSA-N
XLogP2.20
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,10bS)-2-phenyl-3a,5,6,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The IUPAC name of (3aS,10bS)-2-phenyl-3a,5,6,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (CID 155527370) is (3aS,10bS)-2-phenyl-3a,5,6,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.
What is the SMILES notation for (3aS,10bS)-2-phenyl-3a,5,6,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The canonical SMILES for (3aS,10bS)-2-phenyl-3a,5,6,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is O=C1NCc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@H]12.
What is the InChIKey of (3aS,10bS)-2-phenyl-3a,5,6,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The InChIKey is YCJVREWLOMCTOA-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H14N2O2/c20-16-14-15(13-9-5-4-8-12(13)10-18-16)21-17(19-14)11-6-2-1-3-7-11/h1-9,14-15H,10H2,(H,18,20)/t14-,15-/m0/s1.
What are the key properties of (3aS,10bS)-2-phenyl-3a,5,6,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
(3aS,10bS)-2-phenyl-3a,5,6,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one has a molecular weight of 278.31 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bS)-2-phenyl-3a,5,6,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is sourced from PubChem (CID 155527370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).