1-[(4R)-6-(2-bromophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-6-(2-chlorophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-8-cyclopropyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone

C114H100BrClFN17O7 — CID 158976409

About 1-[(4R)-6-(2-bromophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-6-(2-chlorophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-8-cyclopropyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone

1-[(4R)-6-(2-bromophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-6-(2-chlorophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-8-cyclopropyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone (PubChem CID 158976409) has the molecular formula C114H100BrClFN17O7 and a molecular weight of 1954.52 g/mol. Its IUPAC name is 1-[(4R)-6-(2-bromophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-6-(2-chlorophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-8-cyclopropyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(4R)-6-(2-bromophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-6-(2-chlorophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-8-cyclopropyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone
• PubChem CID: 158976409
• Molecular Formula: C114H100BrClFN17O7
• Molecular Weight: 1954.52 g/mol
• Exact Mass: 1951.68
• IUPAC Name: 1-[(4R)-6-(2-bromophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-6-(2-chlorophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-8-cyclopropyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone
• SMILES: CC(=O)c1ncn2c1[C@@H](C)N=C(c1ccccc1Br)c1cc(C3CC3)ccc1-2.CC(=O)c1ncn2c1[C@@H](C)N=C(c1ccccc1[N+](=O)[O-])c1cc(C3CC3)ccc1-2.CC(=O)c1ncn2c1[C@@H](C)N=C(c1ccccn1)c1cc(C3CC3)ccc1-2.CC(=O)c1ncn2c1[C@H](C)N=C(c1ccccc1Cl)c1cc(C3CC3)ccc1-2.CC(=O)c1ncn2c1[C@H](C)N=C(c1ccccc1F)c1cc(C3CC3)ccc1-2
• InChI: InChI=1S/C23H20BrN3O.C23H20ClN3O.C23H20FN3O.C23H20N4O3.C22H20N4O/c3*1-13-23-21(14(2)28)25-12-27(23)20-10-9-16(15-7-8-15)11-18(20)22(26-13)17-5-3-4-6-19(17)24;1-13-23-21(14(2)28)24-12-26(23)19-10-9-16(15-7-8-15)11-18(19)22(25-13)17-5-3-4-6-20(17)27(29)30;1-13-22-20(14(2)27)24-12-26(22)19-9-8-16(15-6-7-15)11-17(19)21(25-13)18-5-3-4-10-23-18/h3*3-6,9-13,15H,7-8H2,1-2H3;3-6,9-13,15H,7-8H2,1-2H3;3-5,8-13,15H,6-7H2,1-2H3/t5*13-/m10011/s1
• InChIKey: JOLJMEYPDJINFX-SWEOKNAXSA-N
• XLogP: 25.18
• TPSA: 292.28 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1954.52
LogP ≤ 5	25.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-6-(2-bromophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-6-(2-chlorophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-8-cyclopropyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone?

The IUPAC name of 1-[(4R)-6-(2-bromophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-6-(2-chlorophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-8-cyclopropyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone (CID 158976409) is 1-[(4R)-6-(2-bromophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-6-(2-chlorophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-8-cyclopropyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone.

What is the SMILES notation for 1-[(4R)-6-(2-bromophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-6-(2-chlorophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-8-cyclopropyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone?

The canonical SMILES for 1-[(4R)-6-(2-bromophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-6-(2-chlorophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-8-cyclopropyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone is CC(=O)c1ncn2c1[C@@H](C)N=C(c1ccccc1Br)c1cc(C3CC3)ccc1-2.CC(=O)c1ncn2c1[C@@H](C)N=C(c1ccccc1[N+](=O)[O-])c1cc(C3CC3)ccc1-2.CC(=O)c1ncn2c1[C@@H](C)N=C(c1ccccn1)c1cc(C3CC3)ccc1-2.CC(=O)c1ncn2c1[C@H](C)N=C(c1ccccc1Cl)c1cc(C3CC3)ccc1-2.CC(=O)c1ncn2c1[C@H](C)N=C(c1ccccc1F)c1cc(C3CC3)ccc1-2.

What is the InChIKey of 1-[(4R)-6-(2-bromophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-6-(2-chlorophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-8-cyclopropyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone?

The InChIKey is JOLJMEYPDJINFX-SWEOKNAXSA-N. The full InChI is InChI=1S/C23H20BrN3O.C23H20ClN3O.C23H20FN3O.C23H20N4O3.C22H20N4O/c3*1-13-23-21(14(2)28)25-12-27(23)20-10-9-16(15-7-8-15)11-18(20)22(26-13)17-5-3-4-6-19(17)24;1-13-23-21(14(2)28)24-12-26(23)19-10-9-16(15-7-8-15)11-18(19)22(25-13)17-5-3-4-6-20(17)27(29)30;1-13-22-20(14(2)27)24-12-26(22)19-9-8-16(15-6-7-15)11-17(19)21(25-13)18-5-3-4-10-23-18/h3*3-6,9-13,15H,7-8H2,1-2H3;3-6,9-13,15H,7-8H2,1-2H3;3-5,8-13,15H,6-7H2,1-2H3/t5*13-/m10011/s1.

What are the key properties of 1-[(4R)-6-(2-bromophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-6-(2-chlorophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-8-cyclopropyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone?

1-[(4R)-6-(2-bromophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-6-(2-chlorophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-8-cyclopropyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone has a molecular weight of 1954.52 g/mol, XLogP of 25.18, 16 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-6-(2-bromophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-6-(2-chlorophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-8-cyclopropyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone is sourced from PubChem (CID 158976409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).