(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

C31H26N6O3 — CID 148511586

IUPAC(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
SMILESO=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc3ccccc3c2N2CCOCC2)o1
InChIInChI=1S/C31H26N6O3/c38-25-18-21-10-4-6-12-23(21)26(20-8-2-1-3-9-20)33-29(25)34-31-36-35-30(40-31)27-28(37-14-16-39-17-15-37)24-13-7-5-11-22(24)19-32-27/h1-13,19,29H,14-18H2,(H,34,36)/t29-/m1/s1
InChIKeyMMPOTEKKZBSCAE-GDLZYMKVSA-N
MW530.59 g/mol
LogP4.52
Rot. Bonds5

About (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

(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 (PubChem CID 148511586) has the molecular formula C31H26N6O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID148511586
Molecular FormulaC31H26N6O3
Molecular Weight530.59 g/mol
Exact Mass530.21
IUPAC Name(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
SMILESO=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc3ccccc3c2N2CCOCC2)o1
InChIInChI=1S/C31H26N6O3/c38-25-18-21-10-4-6-12-23(21)26(20-8-2-1-3-9-20)33-29(25)34-31-36-35-30(40-31)27-28(37-14-16-39-17-15-37)24-13-7-5-11-22(24)19-32-27/h1-13,19,29H,14-18H2,(H,34,36)/t29-/m1/s1
InChIKeyMMPOTEKKZBSCAE-GDLZYMKVSA-N
XLogP4.52
TPSA105.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
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-(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-(6-morpholin-4-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 158627613
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-(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-(2-methyl-4-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 159238919
(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-[5-morpholin-4-yl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 153011635
(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-[2-(1-hydroxycyclobutyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 146807945

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc3ccccc3c2N2CCOCC2)o1.
What is the InChIKey of (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?
The InChIKey is MMPOTEKKZBSCAE-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H26N6O3/c38-25-18-21-10-4-6-12-23(21)26(20-8-2-1-3-9-20)33-29(25)34-31-36-35-30(40-31)27-28(37-14-16-39-17-15-37)24-13-7-5-11-22(24)19-32-27/h1-13,19,29H,14-18H2,(H,34,36)/t29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 530.59 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 148511586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).