(4S)-8-(1,3-dimethylcyclobutyl)-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine

C139H131FIN17O7 — CID 161348375

About (4S)-8-(1,3-dimethylcyclobutyl)-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine

(4S)-8-(1,3-dimethylcyclobutyl)-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine (PubChem CID 161348375) has the molecular formula C139H131FIN17O7 and a molecular weight of 2297.59 g/mol. Its IUPAC name is (4S)-8-(1,3-dimethylcyclobutyl)-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: (4S)-8-(1,3-dimethylcyclobutyl)-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine
• PubChem CID: 161348375
• Molecular Formula: C139H131FIN17O7
• Molecular Weight: 2297.59 g/mol
• Exact Mass: 2295.94
• IUPAC Name: (4S)-8-(1,3-dimethylcyclobutyl)-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine
• SMILES: CC1CC(C)(c2ccc3c(c2)C(c2ccccc2)=N[C@@H](C)c2c(-c4ccco4)ncn2-3)C1.CC1CC(C)(c2ccc3c(c2)C(c2ccccc2F)=N[C@@H](C)c2c(-c4ccco4)ncn2-3)C1.CC1CC(C)(c2ccc3c(c2)C(c2ccccc2I)=N[C@H](C)c2c(-c4ccco4)ncn2-3)C1.CC1CC(C)(c2ccc3c(c2)C(c2ccccc2[N+](=O)[O-])=N[C@H](C)c2c(-c4ccco4)ncn2-3)C1.CC1CC(C)(c2ccc3c(c2)C(c2ccccn2)=N[C@@H](C)c2c(-c4ccco4)ncn2-3)C1
• InChI: InChI=1S/C28H26FN3O.C28H26IN3O.C28H26N4O3.C28H27N3O.C27H26N4O/c2*1-17-14-28(3,15-17)19-10-11-23-21(13-19)25(20-7-4-5-8-22(20)29)31-18(2)27-26(30-16-32(23)27)24-9-6-12-33-24;1-17-14-28(3,15-17)19-10-11-22-21(13-19)25(20-7-4-5-8-23(20)32(33)34)30-18(2)27-26(29-16-31(22)27)24-9-6-12-35-24;1-18-15-28(3,16-18)21-11-12-23-22(14-21)25(20-8-5-4-6-9-20)30-19(2)27-26(29-17-31(23)27)24-10-7-13-32-24;1-17-14-27(3,15-17)19-9-10-22-20(13-19)24(21-7-4-5-11-28-21)30-18(2)26-25(29-16-31(22)26)23-8-6-12-32-23/h2*4-13,16-18H,14-15H2,1-3H3;4-13,16-18H,14-15H2,1-3H3;4-14,17-19H,15-16H2,1-3H3;4-13,16-18H,14-15H2,1-3H3/t3*17?,18-,28?;18?,19-,28?;17?,18-,27?/m01100/s1
• InChIKey: VNPKSFMGBKSMCQ-ACGGTDSPSA-N
• XLogP: 33.71
• TPSA: 272.63 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2297.59
LogP ≤ 5	33.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 (4S)-8-(1,3-dimethylcyclobutyl)-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine?

The IUPAC name of (4S)-8-(1,3-dimethylcyclobutyl)-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine (CID 161348375) is (4S)-8-(1,3-dimethylcyclobutyl)-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine.

What is the SMILES notation for (4S)-8-(1,3-dimethylcyclobutyl)-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine?

The canonical SMILES for (4S)-8-(1,3-dimethylcyclobutyl)-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine is CC1CC(C)(c2ccc3c(c2)C(c2ccccc2)=N[C@@H](C)c2c(-c4ccco4)ncn2-3)C1.CC1CC(C)(c2ccc3c(c2)C(c2ccccc2F)=N[C@@H](C)c2c(-c4ccco4)ncn2-3)C1.CC1CC(C)(c2ccc3c(c2)C(c2ccccc2I)=N[C@H](C)c2c(-c4ccco4)ncn2-3)C1.CC1CC(C)(c2ccc3c(c2)C(c2ccccc2[N+](=O)[O-])=N[C@H](C)c2c(-c4ccco4)ncn2-3)C1.CC1CC(C)(c2ccc3c(c2)C(c2ccccn2)=N[C@@H](C)c2c(-c4ccco4)ncn2-3)C1.

What is the InChIKey of (4S)-8-(1,3-dimethylcyclobutyl)-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine?

The InChIKey is VNPKSFMGBKSMCQ-ACGGTDSPSA-N. The full InChI is InChI=1S/C28H26FN3O.C28H26IN3O.C28H26N4O3.C28H27N3O.C27H26N4O/c2*1-17-14-28(3,15-17)19-10-11-23-21(13-19)25(20-7-4-5-8-22(20)29)31-18(2)27-26(30-16-32(23)27)24-9-6-12-33-24;1-17-14-28(3,15-17)19-10-11-22-21(13-19)25(20-7-4-5-8-23(20)32(33)34)30-18(2)27-26(29-16-31(22)27)24-9-6-12-35-24;1-18-15-28(3,16-18)21-11-12-23-22(14-21)25(20-8-5-4-6-9-20)30-19(2)27-26(29-17-31(23)27)24-10-7-13-32-24;1-17-14-27(3,15-17)19-9-10-22-20(13-19)24(21-7-4-5-11-28-21)30-18(2)26-25(29-16-31(22)26)23-8-6-12-32-23/h2*4-13,16-18H,14-15H2,1-3H3;4-13,16-18H,14-15H2,1-3H3;4-14,17-19H,15-16H2,1-3H3;4-13,16-18H,14-15H2,1-3H3/t3*17?,18-,28?;18?,19-,28?;17?,18-,27?/m01100/s1.

What are the key properties of (4S)-8-(1,3-dimethylcyclobutyl)-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine?

(4S)-8-(1,3-dimethylcyclobutyl)-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine has a molecular weight of 2297.59 g/mol, XLogP of 33.71, 16 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-8-(1,3-dimethylcyclobutyl)-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 161348375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).