(3S)-3-[[5-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C22H20N4O3 — CID 160935830

IUPAC(3S)-3-[[5-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESO=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(C2CCOC2)o1
InChIInChI=1S/C22H20N4O3/c27-18-12-15-8-4-5-9-17(15)19(14-6-2-1-3-7-14)23-20(18)24-22-26-25-21(29-22)16-10-11-28-13-16/h1-9,16,20H,10-13H2,(H,24,26)/t16?,20-/m1/s1
InChIKeyDAHAULKKZRECPJ-OTOKDRCRSA-N
MW388.43 g/mol
LogP2.97
Rot. Bonds4

About (3S)-3-[[5-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

(3S)-3-[[5-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 160935830) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is (3S)-3-[[5-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name(3S)-3-[[5-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
PubChem CID160935830
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name(3S)-3-[[5-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESO=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(C2CCOC2)o1
InChIInChI=1S/C22H20N4O3/c27-18-12-15-8-4-5-9-17(15)19(14-6-2-1-3-7-14)23-20(18)24-22-26-25-21(29-22)16-10-11-28-13-16/h1-9,16,20H,10-13H2,(H,24,26)/t16?,20-/m1/s1
InChIKeyDAHAULKKZRECPJ-OTOKDRCRSA-N
XLogP2.97
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of (3S)-3-[[5-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 160935830) is (3S)-3-[[5-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for (3S)-3-[[5-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for (3S)-3-[[5-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(C2CCOC2)o1.
What is the InChIKey of (3S)-3-[[5-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is DAHAULKKZRECPJ-OTOKDRCRSA-N. The full InChI is InChI=1S/C22H20N4O3/c27-18-12-15-8-4-5-9-17(15)19(14-6-2-1-3-7-14)23-20(18)24-22-26-25-21(29-22)16-10-11-28-13-16/h1-9,16,20H,10-13H2,(H,24,26)/t16?,20-/m1/s1.
What are the key properties of (3S)-3-[[5-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
(3S)-3-[[5-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 388.43 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 160935830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).