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

C29H27N5O3 — CID 147823128

IUPAC3-[[5-[2-(1,4-oxazepan-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESO=C1Cc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccccc2N2CCCOCC2)o1
InChIInChI=1S/C29H27N5O3/c35-25-19-21-11-4-5-12-22(21)26(20-9-2-1-3-10-20)30-27(25)31-29-33-32-28(37-29)23-13-6-7-14-24(23)34-15-8-17-36-18-16-34/h1-7,9-14,27H,8,15-19H2,(H,31,33)
InChIKeyHPPYAMUWGSVEMU-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.36
Rot. Bonds5

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

3-[[5-[2-(1,4-oxazepan-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 147823128) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 3-[[5-[2-(1,4-oxazepan-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name3-[[5-[2-(1,4-oxazepan-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
PubChem CID147823128
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name3-[[5-[2-(1,4-oxazepan-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESO=C1Cc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccccc2N2CCCOCC2)o1
InChIInChI=1S/C29H27N5O3/c35-25-19-21-11-4-5-12-22(21)26(20-9-2-1-3-10-20)30-27(25)31-29-33-32-28(37-29)23-13-6-7-14-24(23)34-15-8-17-36-18-16-34/h1-7,9-14,27H,8,15-19H2,(H,31,33)
InChIKeyHPPYAMUWGSVEMU-UHFFFAOYSA-N
XLogP4.36
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[5-(2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 148781459
(3S)-3-[[5-(5-fluoro-2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 158627615
(3S)-6-chloro-3-[[5-(2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 147951058
(3S)-3-[[5-(2-methyl-4-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 159238919
3-[[5-(2-fluoro-6-morpholin-4-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 147972764
(3S)-3-[[5-(3-fluoro-2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 159238917
(3S)-3-[[5-(2-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 153059610
(3S)-3-[[5-(1-methyl-4-morpholin-4-ylpyrazol-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 148860491
(3S)-3-[[5-(5-bromo-3-morpholin-4-ylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 148833116
(3S)-3-[[5-(6-morpholin-4-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 158627613
(3S)-3-[[5-(4-morpholin-4-ylisoquinolin-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 148511586
1-phenyl-3-[[5-(2-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
CID 158249096

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(1,4-oxazepan-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of 3-[[5-[2-(1,4-oxazepan-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 147823128) is 3-[[5-[2-(1,4-oxazepan-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for 3-[[5-[2-(1,4-oxazepan-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for 3-[[5-[2-(1,4-oxazepan-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is O=C1Cc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccccc2N2CCCOCC2)o1.
What is the InChIKey of 3-[[5-[2-(1,4-oxazepan-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is HPPYAMUWGSVEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c35-25-19-21-11-4-5-12-22(21)26(20-9-2-1-3-10-20)30-27(25)31-29-33-32-28(37-29)23-13-6-7-14-24(23)34-15-8-17-36-18-16-34/h1-7,9-14,27H,8,15-19H2,(H,31,33).
What are the key properties of 3-[[5-[2-(1,4-oxazepan-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
3-[[5-[2-(1,4-oxazepan-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 493.57 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-(1,4-oxazepan-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 147823128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).