(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;(3R)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;6-[5-[[(3S)-6-fluoro-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-morpholin-4-ylpyridine-3-carbonitrile;(3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C139H112ClF12N29O15S — CID 158524094

About (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;(3R)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;6-[5-[[(3S)-6-fluoro-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-morpholin-4-ylpyridine-3-carbonitrile;(3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

(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;(3R)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;6-[5-[[(3S)-6-fluoro-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-morpholin-4-ylpyridine-3-carbonitrile;(3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 158524094) has the molecular formula C139H112ClF12N29O15S and a molecular weight of 2724.11 g/mol. Its IUPAC name is (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;(3R)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;6-[5-[[(3S)-6-fluoro-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-morpholin-4-ylpyridine-3-carbonitrile;(3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

• Compound Name: (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;(3R)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;6-[5-[[(3S)-6-fluoro-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-morpholin-4-ylpyridine-3-carbonitrile;(3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 158524094
• Molecular Formula: C139H112ClF12N29O15S
• Molecular Weight: 2724.11 g/mol
• Exact Mass: 2721.81
• IUPAC Name: (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;(3R)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;6-[5-[[(3S)-6-fluoro-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-morpholin-4-ylpyridine-3-carbonitrile;(3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• SMILES: N#Cc1cnc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4cccc(F)c4CC3=O)o2)c(N2CCOCC2)c1.O=C1Cc2c(Cl)cccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ccccc2N2CCOCC2)o1.O=C1Cc2c(F)cccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2N2CCOCC2)o1.O=C1Cc2c(F)cccc2C(c2ccccc2)=N[C@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2N2CCOCC2)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cc(C(F)(F)F)sc2N2CCOCC2)o1
• InChI: InChI=1S/C28H24ClN5O3.2C28H22F4N6O3.C28H22FN7O3.C27H22F3N5O3S/c29-22-11-6-10-19-21(22)17-24(35)26(30-25(19)18-7-2-1-3-8-18)31-28-33-32-27(37-28)20-9-4-5-12-23(20)34-13-15-36-16-14-34;2*29-20-8-4-7-18-19(20)14-22(39)25(34-23(18)16-5-2-1-3-6-16)35-27-37-36-26(41-27)24-21(38-9-11-40-12-10-38)13-17(15-33-24)28(30,31)32;29-21-8-4-7-19-20(21)14-23(37)26(32-24(19)18-5-2-1-3-6-18)33-28-35-34-27(39-28)25-22(13-17(15-30)16-31-25)36-9-11-38-12-10-36;28-27(29,30)21-15-19(25(39-21)35-10-12-37-13-11-35)24-33-34-26(38-24)32-23-20(36)14-17-8-4-5-9-18(17)22(31-23)16-6-2-1-3-7-16/h1-12,26H,13-17H2,(H,31,33);2*1-8,13,15,25H,9-12,14H2,(H,35,37);1-8,13,16,26H,9-12,14H2,(H,33,35);1-9,15,23H,10-14H2,(H,32,34)/t26-;2*25-;26-;23-/m11011/s1
• InChIKey: HMOPIYCNXWFDFA-CKQCDARMSA-N
• XLogP: 22.12
• TPSA: 526.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 45
• Rotatable Bonds: 25
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2724.11
LogP ≤ 5	22.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

What is the IUPAC name of (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;(3R)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;6-[5-[[(3S)-6-fluoro-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-morpholin-4-ylpyridine-3-carbonitrile;(3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The IUPAC name of (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;(3R)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;6-[5-[[(3S)-6-fluoro-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-morpholin-4-ylpyridine-3-carbonitrile;(3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 158524094) is (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;(3R)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;6-[5-[[(3S)-6-fluoro-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-morpholin-4-ylpyridine-3-carbonitrile;(3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-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)-6-chloro-3-[[5-(2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3R)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;6-[5-[[(3S)-6-fluoro-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-morpholin-4-ylpyridine-3-carbonitrile;(3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The canonical SMILES for (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;(3R)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;6-[5-[[(3S)-6-fluoro-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-morpholin-4-ylpyridine-3-carbonitrile;(3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is N#Cc1cnc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4cccc(F)c4CC3=O)o2)c(N2CCOCC2)c1.O=C1Cc2c(Cl)cccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ccccc2N2CCOCC2)o1.O=C1Cc2c(F)cccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2N2CCOCC2)o1.O=C1Cc2c(F)cccc2C(c2ccccc2)=N[C@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2N2CCOCC2)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cc(C(F)(F)F)sc2N2CCOCC2)o1.

What is the InChIKey of (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;(3R)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;6-[5-[[(3S)-6-fluoro-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-morpholin-4-ylpyridine-3-carbonitrile;(3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The InChIKey is HMOPIYCNXWFDFA-CKQCDARMSA-N. The full InChI is InChI=1S/C28H24ClN5O3.2C28H22F4N6O3.C28H22FN7O3.C27H22F3N5O3S/c29-22-11-6-10-19-21(22)17-24(35)26(30-25(19)18-7-2-1-3-8-18)31-28-33-32-27(37-28)20-9-4-5-12-23(20)34-13-15-36-16-14-34;2*29-20-8-4-7-18-19(20)14-22(39)25(34-23(18)16-5-2-1-3-6-16)35-27-37-36-26(41-27)24-21(38-9-11-40-12-10-38)13-17(15-33-24)28(30,31)32;29-21-8-4-7-19-20(21)14-23(37)26(32-24(19)18-5-2-1-3-6-18)33-28-35-34-27(39-28)25-22(13-17(15-30)16-31-25)36-9-11-38-12-10-36;28-27(29,30)21-15-19(25(39-21)35-10-12-37-13-11-35)24-33-34-26(38-24)32-23-20(36)14-17-8-4-5-9-18(17)22(31-23)16-6-2-1-3-7-16/h1-12,26H,13-17H2,(H,31,33);2*1-8,13,15,25H,9-12,14H2,(H,35,37);1-8,13,16,26H,9-12,14H2,(H,33,35);1-9,15,23H,10-14H2,(H,32,34)/t26-;2*25-;26-;23-/m11011/s1.

What are the key properties of (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;(3R)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;6-[5-[[(3S)-6-fluoro-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-morpholin-4-ylpyridine-3-carbonitrile;(3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

(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;(3R)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;6-[5-[[(3S)-6-fluoro-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-morpholin-4-ylpyridine-3-carbonitrile;(3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 2724.11 g/mol, XLogP of 22.12, 25 rotatable bonds, 5 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for (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;(3R)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-6-fluoro-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;6-[5-[[(3S)-6-fluoro-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-morpholin-4-ylpyridine-3-carbonitrile;(3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 158524094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).