(3R)-3-amino-1-[8,9-difluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(4,4-difluoropiperidine-1-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[8-fluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-diethyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide

C135H128F23N25O12 — CID 159633878

About (3R)-3-amino-1-[8,9-difluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(4,4-difluoropiperidine-1-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[8-fluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-diethyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide

(3R)-3-amino-1-[8,9-difluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(4,4-difluoropiperidine-1-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[8-fluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-diethyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide (PubChem CID 159633878) has the molecular formula C135H128F23N25O12 and a molecular weight of 2729.63 g/mol. Its IUPAC name is (3R)-3-amino-1-[8,9-difluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(4,4-difluoropiperidine-1-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[8-fluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-diethyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-amino-1-[8,9-difluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(4,4-difluoropiperidine-1-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[8-fluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-diethyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
• PubChem CID: 159633878
• Molecular Formula: C135H128F23N25O12
• Molecular Weight: 2729.63 g/mol
• Exact Mass: 2727.98
• IUPAC Name: (3R)-3-amino-1-[8,9-difluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(4,4-difluoropiperidine-1-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[8-fluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-diethyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
• SMILES: CCN(CC)C(=O)c1ncn2c1CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)Cc1ccccc1-2.N[C@@H](CC(=O)N1Cc2cc(F)c(F)cc2-n2cnc(C(=O)N3CCOCC3)c2C1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1Cc2cc(F)ccc2-n2cnc(C(=O)N3CCOCC3)c2C1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1Cc2ccccc2-n2cnc(C(=O)N3CCC(F)(F)CC3)c2C1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1Cc2ccccc2-n2cnc(C(=O)NCc3ccccc3C(F)(F)F)c2C1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C30H25F6N5O2.C27H26F5N5O2.C26H24F5N5O3.C26H25F4N5O3.C26H28F3N5O2/c31-22-12-24(33)23(32)10-19(22)9-20(37)11-27(42)40-14-18-6-2-4-8-25(18)41-16-39-28(26(41)15-40)29(43)38-13-17-5-1-3-7-21(17)30(34,35)36;28-19-12-21(30)20(29)10-17(19)9-18(33)11-24(38)36-13-16-3-1-2-4-22(16)37-15-34-25(23(37)14-36)26(39)35-7-5-27(31,32)6-8-35;27-17-9-20(30)18(28)6-14(17)5-16(32)8-24(37)35-11-15-7-19(29)21(31)10-22(15)36-13-33-25(23(36)12-35)26(38)34-1-3-39-4-2-34;27-17-1-2-22-16(7-17)12-34(24(36)10-18(31)8-15-9-20(29)21(30)11-19(15)28)13-23-25(32-14-35(22)23)26(37)33-3-5-38-6-4-33;1-3-32(4-2)26(36)25-23-14-33(13-16-7-5-6-8-22(16)34(23)15-31-25)24(35)11-18(30)9-17-10-20(28)21(29)12-19(17)27/h1-8,10,12,16,20H,9,11,13-15,37H2,(H,38,43);1-4,10,12,15,18H,5-9,11,13-14,33H2;6-7,9-10,13,16H,1-5,8,11-12,32H2;1-2,7,9,11,14,18H,3-6,8,10,12-13,31H2;5-8,10,12,15,18H,3-4,9,11,13-14,30H2,1-2H3/t20-;18-;16-;2*18-/m11111/s1
• InChIKey: MPMIBUHYEKPUPK-COPQORSLSA-N
• XLogP: 18.12
• TPSA: 449.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 29
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2729.63
LogP ≤ 5	18.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[8,9-difluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(4,4-difluoropiperidine-1-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[8-fluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-diethyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?

The IUPAC name of (3R)-3-amino-1-[8,9-difluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(4,4-difluoropiperidine-1-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[8-fluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-diethyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide (CID 159633878) is (3R)-3-amino-1-[8,9-difluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(4,4-difluoropiperidine-1-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[8-fluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-diethyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide.

What is the SMILES notation for (3R)-3-amino-1-[8,9-difluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(4,4-difluoropiperidine-1-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[8-fluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-diethyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?

The canonical SMILES for (3R)-3-amino-1-[8,9-difluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(4,4-difluoropiperidine-1-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[8-fluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-diethyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide is CCN(CC)C(=O)c1ncn2c1CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)Cc1ccccc1-2.N[C@@H](CC(=O)N1Cc2cc(F)c(F)cc2-n2cnc(C(=O)N3CCOCC3)c2C1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1Cc2cc(F)ccc2-n2cnc(C(=O)N3CCOCC3)c2C1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1Cc2ccccc2-n2cnc(C(=O)N3CCC(F)(F)CC3)c2C1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1Cc2ccccc2-n2cnc(C(=O)NCc3ccccc3C(F)(F)F)c2C1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of (3R)-3-amino-1-[8,9-difluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(4,4-difluoropiperidine-1-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[8-fluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-diethyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?

The InChIKey is MPMIBUHYEKPUPK-COPQORSLSA-N. The full InChI is InChI=1S/C30H25F6N5O2.C27H26F5N5O2.C26H24F5N5O3.C26H25F4N5O3.C26H28F3N5O2/c31-22-12-24(33)23(32)10-19(22)9-20(37)11-27(42)40-14-18-6-2-4-8-25(18)41-16-39-28(26(41)15-40)29(43)38-13-17-5-1-3-7-21(17)30(34,35)36;28-19-12-21(30)20(29)10-17(19)9-18(33)11-24(38)36-13-16-3-1-2-4-22(16)37-15-34-25(23(37)14-36)26(39)35-7-5-27(31,32)6-8-35;27-17-9-20(30)18(28)6-14(17)5-16(32)8-24(37)35-11-15-7-19(29)21(31)10-22(15)36-13-33-25(23(36)12-35)26(38)34-1-3-39-4-2-34;27-17-1-2-22-16(7-17)12-34(24(36)10-18(31)8-15-9-20(29)21(30)11-19(15)28)13-23-25(32-14-35(22)23)26(37)33-3-5-38-6-4-33;1-3-32(4-2)26(36)25-23-14-33(13-16-7-5-6-8-22(16)34(23)15-31-25)24(35)11-18(30)9-17-10-20(28)21(29)12-19(17)27/h1-8,10,12,16,20H,9,11,13-15,37H2,(H,38,43);1-4,10,12,15,18H,5-9,11,13-14,33H2;6-7,9-10,13,16H,1-5,8,11-12,32H2;1-2,7,9,11,14,18H,3-6,8,10,12-13,31H2;5-8,10,12,15,18H,3-4,9,11,13-14,30H2,1-2H3/t20-;18-;16-;2*18-/m11111/s1.

What are the key properties of (3R)-3-amino-1-[8,9-difluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(4,4-difluoropiperidine-1-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[8-fluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-diethyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?

(3R)-3-amino-1-[8,9-difluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(4,4-difluoropiperidine-1-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[8-fluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-diethyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide has a molecular weight of 2729.63 g/mol, XLogP of 18.12, 29 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-[8,9-difluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(4,4-difluoropiperidine-1-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[8-fluoro-3-(morpholine-4-carbonyl)-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-diethyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxamide is sourced from PubChem (CID 159633878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).