1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

C27H25N3O4S — CID 3186837

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)N3c4ccccc4CCc4ccccc43)o2)c(OC)c1
InChIInChI=1S/C27H25N3O4S/c1-17(35-27-29-28-25(34-27)21-15-14-20(32-2)16-24(21)33-3)26(31)30-22-10-6-4-8-18(22)12-13-19-9-5-7-11-23(19)30/h4-11,14-17H,12-13H2,1-3H3
InChIKeyXEZABWFZCLLEMM-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.70
Rot. Bonds6

About 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 3186837) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID3186837
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)N3c4ccccc4CCc4ccccc43)o2)c(OC)c1
InChIInChI=1S/C27H25N3O4S/c1-17(35-27-29-28-25(34-27)21-15-14-20(32-2)16-24(21)33-3)26(31)30-22-10-6-4-8-18(22)12-13-19-9-5-7-11-23(19)30/h4-11,14-17H,12-13H2,1-3H3
InChIKeyXEZABWFZCLLEMM-UHFFFAOYSA-N
XLogP5.70
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (CID 3186837) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is COc1ccc(-c2nnc(SC(C)C(=O)N3c4ccccc4CCc4ccccc43)o2)c(OC)c1.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is XEZABWFZCLLEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-17(35-27-29-28-25(34-27)21-15-14-20(32-2)16-24(21)33-3)26(31)30-22-10-6-4-8-18(22)12-13-19-9-5-7-11-23(19)30/h4-11,14-17H,12-13H2,1-3H3.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 487.58 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 3186837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).