(3S)-3-[[5-(2-cyclopropyl-4-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(1-methyl-4-morpholin-4-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(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;(3S)-3-[[5-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C136H122F3N35O15 — CID 159542373

About (3S)-3-[[5-(2-cyclopropyl-4-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(1-methyl-4-morpholin-4-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(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;(3S)-3-[[5-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

(3S)-3-[[5-(2-cyclopropyl-4-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(1-methyl-4-morpholin-4-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(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;(3S)-3-[[5-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 159542373) has the molecular formula C136H122F3N35O15 and a molecular weight of 2543.70 g/mol. Its IUPAC name is (3S)-3-[[5-(2-cyclopropyl-4-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(1-methyl-4-morpholin-4-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(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;(3S)-3-[[5-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

• Compound Name: (3S)-3-[[5-(2-cyclopropyl-4-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(1-methyl-4-morpholin-4-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(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;(3S)-3-[[5-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 159542373
• Molecular Formula: C136H122F3N35O15
• Molecular Weight: 2543.70 g/mol
• Exact Mass: 2541.98
• IUPAC Name: (3S)-3-[[5-(2-cyclopropyl-4-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(1-methyl-4-morpholin-4-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(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;(3S)-3-[[5-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• SMILES: Cn1cc(N2CCOCC2)c(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)n1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnc(C(F)(F)F)nc2N2CCOCC2)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnc(C3CC3)nc2N2CCOCC2)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnc(N3CC4CCC(C3)O4)nc2)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnc(N3CCOCC3)nc2)o1
• InChI: InChI=1S/C29H27N7O3.C28H25N7O3.C27H22F3N7O3.C26H25N7O3.C26H23N7O3/c37-23-16-20-8-4-5-9-21(20)24(18-6-2-1-3-7-18)31-26(23)33-29-35-34-28(39-29)22-17-30-25(19-10-11-19)32-27(22)36-12-14-38-15-13-36;36-23-12-18-8-4-5-9-22(18)24(17-6-2-1-3-7-17)31-25(23)32-28-34-33-26(38-28)19-13-29-27(30-14-19)35-15-20-10-11-21(16-35)37-20;28-27(29,30)25-31-15-19(23(34-25)37-10-12-39-13-11-37)24-35-36-26(40-24)33-22-20(38)14-17-8-4-5-9-18(17)21(32-22)16-6-2-1-3-7-16;1-32-16-20(33-11-13-35-14-12-33)23(31-32)25-29-30-26(36-25)28-24-21(34)15-18-9-5-6-10-19(18)22(27-24)17-7-3-2-4-8-17;34-21-14-18-8-4-5-9-20(18)22(17-6-2-1-3-7-17)29-23(21)30-26-32-31-24(36-26)19-15-27-25(28-16-19)33-10-12-35-13-11-33/h1-9,17,19,26H,10-16H2,(H,33,35);1-9,13-14,20-21,25H,10-12,15-16H2,(H,32,34);1-9,15,22H,10-14H2,(H,33,36);2-10,16,24H,11-15H2,1H3,(H,28,30);1-9,15-16,23H,10-14H2,(H,30,32)/t26-;20?,21?,25-;22-;24-;23-/m11111/s1
• InChIKey: MEJNEXCTUBKROK-NCROYLNASA-N
• XLogP: 16.19
• TPSA: 585.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 50
• Rotatable Bonds: 26
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2543.70
LogP ≤ 5	16.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	50

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(2-cyclopropyl-4-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(1-methyl-4-morpholin-4-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(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;(3S)-3-[[5-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The IUPAC name of (3S)-3-[[5-(2-cyclopropyl-4-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(1-methyl-4-morpholin-4-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(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;(3S)-3-[[5-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 159542373) is (3S)-3-[[5-(2-cyclopropyl-4-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(1-methyl-4-morpholin-4-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(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;(3S)-3-[[5-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-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-(2-cyclopropyl-4-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(1-methyl-4-morpholin-4-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(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;(3S)-3-[[5-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The canonical SMILES for (3S)-3-[[5-(2-cyclopropyl-4-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(1-methyl-4-morpholin-4-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(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;(3S)-3-[[5-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is Cn1cc(N2CCOCC2)c(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)n1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnc(C(F)(F)F)nc2N2CCOCC2)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnc(C3CC3)nc2N2CCOCC2)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnc(N3CC4CCC(C3)O4)nc2)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnc(N3CCOCC3)nc2)o1.

What is the InChIKey of (3S)-3-[[5-(2-cyclopropyl-4-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(1-methyl-4-morpholin-4-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(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;(3S)-3-[[5-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The InChIKey is MEJNEXCTUBKROK-NCROYLNASA-N. The full InChI is InChI=1S/C29H27N7O3.C28H25N7O3.C27H22F3N7O3.C26H25N7O3.C26H23N7O3/c37-23-16-20-8-4-5-9-21(20)24(18-6-2-1-3-7-18)31-26(23)33-29-35-34-28(39-29)22-17-30-25(19-10-11-19)32-27(22)36-12-14-38-15-13-36;36-23-12-18-8-4-5-9-22(18)24(17-6-2-1-3-7-17)31-25(23)32-28-34-33-26(38-28)19-13-29-27(30-14-19)35-15-20-10-11-21(16-35)37-20;28-27(29,30)25-31-15-19(23(34-25)37-10-12-39-13-11-37)24-35-36-26(40-24)33-22-20(38)14-17-8-4-5-9-18(17)21(32-22)16-6-2-1-3-7-16;1-32-16-20(33-11-13-35-14-12-33)23(31-32)25-29-30-26(36-25)28-24-21(34)15-18-9-5-6-10-19(18)22(27-24)17-7-3-2-4-8-17;34-21-14-18-8-4-5-9-20(18)22(17-6-2-1-3-7-17)29-23(21)30-26-32-31-24(36-26)19-15-27-25(28-16-19)33-10-12-35-13-11-33/h1-9,17,19,26H,10-16H2,(H,33,35);1-9,13-14,20-21,25H,10-12,15-16H2,(H,32,34);1-9,15,22H,10-14H2,(H,33,36);2-10,16,24H,11-15H2,1H3,(H,28,30);1-9,15-16,23H,10-14H2,(H,30,32)/t26-;20?,21?,25-;22-;24-;23-/m11111/s1.

What are the key properties of (3S)-3-[[5-(2-cyclopropyl-4-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(1-methyl-4-morpholin-4-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(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;(3S)-3-[[5-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

(3S)-3-[[5-(2-cyclopropyl-4-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(1-methyl-4-morpholin-4-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(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;(3S)-3-[[5-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 2543.70 g/mol, XLogP of 16.19, 26 rotatable bonds, 5 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-(2-cyclopropyl-4-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(1-methyl-4-morpholin-4-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(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;(3S)-3-[[5-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 159542373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).