(4S)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;methane

C113H108BrClIN13O6 — CID 158904058

IUPAC(4S)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;methane
SMILESC.CC1CC(C)(c2ccc3c(c2)C(c2ccccc2Br)=N[C@@H](C)c2c(-c4ccco4)ncn2-3)C1.CC1CC(C)(c2ccc3c(c2)C(c2ccccc2Cl)=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
InChIInChI=1S/C28H26BrN3O.C28H26ClN3O.C28H26IN3O.C28H26N4O3.CH4/c3*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;/h3*4-13,16-18H,14-15H2,1-3H3;4-13,16-18H,14-15H2,1-3H3;1H4/t4*17?,18-,28?;/m0000./s1
InChIKeyJFUVVTSHZGAHTK-RUXXHOTGSA-N
MW1986.45 g/mol
LogP29.49
Rot. Bonds13

About (4S)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;methane

(4S)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;methane (PubChem CID 158904058) has the molecular formula C113H108BrClIN13O6 and a molecular weight of 1986.45 g/mol. Its IUPAC name is (4S)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;methane.

Molecular Properties

Compound Name(4S)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;methane
PubChem CID158904058
Molecular FormulaC113H108BrClIN13O6
Molecular Weight1986.45 g/mol
Exact Mass1983.65
IUPAC Name(4S)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;methane
SMILESC.CC1CC(C)(c2ccc3c(c2)C(c2ccccc2Br)=N[C@@H](C)c2c(-c4ccco4)ncn2-3)C1.CC1CC(C)(c2ccc3c(c2)C(c2ccccc2Cl)=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
InChIInChI=1S/C28H26BrN3O.C28H26ClN3O.C28H26IN3O.C28H26N4O3.CH4/c3*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;/h3*4-13,16-18H,14-15H2,1-3H3;4-13,16-18H,14-15H2,1-3H3;1H4/t4*17?,18-,28?;/m0000./s1
InChIKeyJFUVVTSHZGAHTK-RUXXHOTGSA-N
XLogP29.49
TPSA216.42 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001986.45
LogP ≤ 529.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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'}

Analyze (4S)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;methane?
The IUPAC name of (4S)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;methane (CID 158904058) is (4S)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;methane.
What is the SMILES notation for (4S)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;methane?
The canonical SMILES for (4S)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;methane is C.CC1CC(C)(c2ccc3c(c2)C(c2ccccc2Br)=N[C@@H](C)c2c(-c4ccco4)ncn2-3)C1.CC1CC(C)(c2ccc3c(c2)C(c2ccccc2Cl)=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.
What is the InChIKey of (4S)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;methane?
The InChIKey is JFUVVTSHZGAHTK-RUXXHOTGSA-N. The full InChI is InChI=1S/C28H26BrN3O.C28H26ClN3O.C28H26IN3O.C28H26N4O3.CH4/c3*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;/h3*4-13,16-18H,14-15H2,1-3H3;4-13,16-18H,14-15H2,1-3H3;1H4/t4*17?,18-,28?;/m0000./s1.
What are the key properties of (4S)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;methane?
(4S)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;methane has a molecular weight of 1986.45 g/mol, XLogP of 29.49, 13 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;methane is sourced from PubChem (CID 158904058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).