(4R)-8-bromo-6-(2-fluorophenyl)-N-[2-(2-methoxyethoxy)ethyl]-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide

C24H24BrFN4O3 — CID 177297112

IUPAC(4R)-8-bromo-6-(2-fluorophenyl)-N-[2-(2-methoxyethoxy)ethyl]-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
SMILESCOCCOCCNC(=O)c1ncn2c1[C@@H](C)N=C(c1ccccc1F)c1cc(Br)ccc1-2
InChIInChI=1S/C24H24BrFN4O3/c1-15-23-22(24(31)27-9-10-33-12-11-32-2)28-14-30(23)20-8-7-16(25)13-18(20)21(29-15)17-5-3-4-6-19(17)26/h3-8,13-15H,9-12H2,1-2H3,(H,27,31)/t15-/m1/s1
InChIKeyIUZJYTDIUPWNIU-OAHLLOKOSA-N
MW515.38 g/mol
LogP4.08
Rot. Bonds8

About (4R)-8-bromo-6-(2-fluorophenyl)-N-[2-(2-methoxyethoxy)ethyl]-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide

(4R)-8-bromo-6-(2-fluorophenyl)-N-[2-(2-methoxyethoxy)ethyl]-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide (PubChem CID 177297112) has the molecular formula C24H24BrFN4O3 and a molecular weight of 515.38 g/mol. Its IUPAC name is (4R)-8-bromo-6-(2-fluorophenyl)-N-[2-(2-methoxyethoxy)ethyl]-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name(4R)-8-bromo-6-(2-fluorophenyl)-N-[2-(2-methoxyethoxy)ethyl]-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
PubChem CID177297112
Molecular FormulaC24H24BrFN4O3
Molecular Weight515.38 g/mol
Exact Mass514.10
IUPAC Name(4R)-8-bromo-6-(2-fluorophenyl)-N-[2-(2-methoxyethoxy)ethyl]-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
SMILESCOCCOCCNC(=O)c1ncn2c1[C@@H](C)N=C(c1ccccc1F)c1cc(Br)ccc1-2
InChIInChI=1S/C24H24BrFN4O3/c1-15-23-22(24(31)27-9-10-33-12-11-32-2)28-14-30(23)20-8-7-16(25)13-18(20)21(29-15)17-5-3-4-6-19(17)26/h3-8,13-15H,9-12H2,1-2H3,(H,27,31)/t15-/m1/s1
InChIKeyIUZJYTDIUPWNIU-OAHLLOKOSA-N
XLogP4.08
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.38
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-8-ethynyl-6-(2-fluorophenyl)-N,4-dimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;(4R)-8-ethynyl-6-(2-fluorophenyl)-N,N,4-trimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 161402291
ethyl (4R)-8-bromo-4-ethyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 42603927
(4R)-6-(2-fluorophenyl)-4-methyl-8-[2-(trimethyl-λ4-sulfanyl)ethynyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 130439911
8-bromo-6-(2-fluorophenyl)-N-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 130439725
[4-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]piperazin-1-yl]-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]methanone
CID 89183561
(4R)-6-(2-bromophenyl)-8-ethynyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 130439863
5-[(4S)-8-bromo-6-(2-bromophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole
CID 152946908
ethyl 8-fluoro-6-(4-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 53465607
(4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine
CID 134309556
5-[(4R)-8-bromo-6-(2-chlorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
CID 148590492
(4S)-8-cyclopropyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
CID 134309479
(4R)-8-bromo-4-methyl-3-(3-methylfuran-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine
CID 134309536

Frequently Asked Questions

What is the IUPAC name of (4R)-8-bromo-6-(2-fluorophenyl)-N-[2-(2-methoxyethoxy)ethyl]-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?
The IUPAC name of (4R)-8-bromo-6-(2-fluorophenyl)-N-[2-(2-methoxyethoxy)ethyl]-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide (CID 177297112) is (4R)-8-bromo-6-(2-fluorophenyl)-N-[2-(2-methoxyethoxy)ethyl]-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide.
What is the SMILES notation for (4R)-8-bromo-6-(2-fluorophenyl)-N-[2-(2-methoxyethoxy)ethyl]-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?
The canonical SMILES for (4R)-8-bromo-6-(2-fluorophenyl)-N-[2-(2-methoxyethoxy)ethyl]-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide is COCCOCCNC(=O)c1ncn2c1[C@@H](C)N=C(c1ccccc1F)c1cc(Br)ccc1-2.
What is the InChIKey of (4R)-8-bromo-6-(2-fluorophenyl)-N-[2-(2-methoxyethoxy)ethyl]-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?
The InChIKey is IUZJYTDIUPWNIU-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H24BrFN4O3/c1-15-23-22(24(31)27-9-10-33-12-11-32-2)28-14-30(23)20-8-7-16(25)13-18(20)21(29-15)17-5-3-4-6-19(17)26/h3-8,13-15H,9-12H2,1-2H3,(H,27,31)/t15-/m1/s1.
What are the key properties of (4R)-8-bromo-6-(2-fluorophenyl)-N-[2-(2-methoxyethoxy)ethyl]-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?
(4R)-8-bromo-6-(2-fluorophenyl)-N-[2-(2-methoxyethoxy)ethyl]-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide has a molecular weight of 515.38 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-bromo-6-(2-fluorophenyl)-N-[2-(2-methoxyethoxy)ethyl]-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide is sourced from PubChem (CID 177297112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).