(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

C29H27N5O3 — CID 159238919

IUPAC(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
SMILESCc1cc(N2CCOCC2)ccc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1
InChIInChI=1S/C29H27N5O3/c1-19-17-22(34-13-15-36-16-14-34)11-12-23(19)28-32-33-29(37-28)31-27-25(35)18-21-9-5-6-10-24(21)26(30-27)20-7-3-2-4-8-20/h2-12,17,27H,13-16,18H2,1H3,(H,31,33)/t27-/m1/s1
InChIKeyUMGFNUBLPPSSSP-HHHXNRCGSA-N
MW493.57 g/mol
LogP4.28
Rot. Bonds5

About (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

(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 (PubChem CID 159238919) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159238919
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name(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
SMILESCc1cc(N2CCOCC2)ccc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1
InChIInChI=1S/C29H27N5O3/c1-19-17-22(34-13-15-36-16-14-34)11-12-23(19)28-32-33-29(37-28)31-27-25(35)18-21-9-5-6-10-24(21)26(30-27)20-7-3-2-4-8-20/h2-12,17,27H,13-16,18H2,1H3,(H,31,33)/t27-/m1/s1
InChIKeyUMGFNUBLPPSSSP-HHHXNRCGSA-N
XLogP4.28
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 ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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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
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
(3S)-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 157260100
(3S)-3-[[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 160935834
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-(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)-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-(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-(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
2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile
CID 147441119

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(N2CCOCC2)ccc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1.
What is the InChIKey of (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?
The InChIKey is UMGFNUBLPPSSSP-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-19-17-22(34-13-15-36-16-14-34)11-12-23(19)28-32-33-29(37-28)31-27-25(35)18-21-9-5-6-10-24(21)26(30-27)20-7-3-2-4-8-20/h2-12,17,27H,13-16,18H2,1H3,(H,31,33)/t27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 493.57 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159238919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).