[(3S)-6-bromo-7-chloro-5-(2,6-difluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]hydrazine

C16H12BrClF2N4 — CID 162469211

IUPAC[(3S)-6-bromo-7-chloro-5-(2,6-difluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]hydrazine
SMILESC[C@@H]1N=C(c2c(F)cccc2F)c2c(ccc(Cl)c2Br)N=C1NN
InChIInChI=1S/C16H12BrClF2N4/c1-7-16(24-21)23-11-6-5-8(18)14(17)13(11)15(22-7)12-9(19)3-2-4-10(12)20/h2-7H,21H2,1H3,(H,23,24)/t7-/m0/s1
InChIKeyVMSKUZCFYLXSSV-ZETCQYMHSA-N
MW413.65 g/mol
LogP4.11
Rot. Bonds1

About [(3S)-6-bromo-7-chloro-5-(2,6-difluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]hydrazine

[(3S)-6-bromo-7-chloro-5-(2,6-difluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]hydrazine (PubChem CID 162469211) has the molecular formula C16H12BrClF2N4 and a molecular weight of 413.65 g/mol. Its IUPAC name is [(3S)-6-bromo-7-chloro-5-(2,6-difluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]hydrazine.

Molecular Properties

Compound Name[(3S)-6-bromo-7-chloro-5-(2,6-difluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]hydrazine
PubChem CID162469211
Molecular FormulaC16H12BrClF2N4
Molecular Weight413.65 g/mol
Exact Mass411.99
IUPAC Name[(3S)-6-bromo-7-chloro-5-(2,6-difluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]hydrazine
SMILESC[C@@H]1N=C(c2c(F)cccc2F)c2c(ccc(Cl)c2Br)N=C1NN
InChIInChI=1S/C16H12BrClF2N4/c1-7-16(24-21)23-11-6-5-8(18)14(17)13(11)15(22-7)12-9(19)3-2-4-10(12)20/h2-7H,21H2,1H3,(H,23,24)/t7-/m0/s1
InChIKeyVMSKUZCFYLXSSV-ZETCQYMHSA-N
XLogP4.11
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.65
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-3H-1,4-benzodiazepin-2-yl]hydrazine
CID 162469168
[6-chloro-5-(2,6-difluorophenyl)-7-methyl-3H-1,4-benzodiazepin-2-yl]hydrazine
CID 162346287
7-chloro-5-(2,6-difluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 21497504
(4S)-7,8-dichloro-6-(2,6-difluorophenyl)-1-(2,6-dimethylpyrimidin-4-yl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 157286267
6-chloro-5-(2,6-difluorophenyl)-3-methyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine
CID 175585439
(4S)-7-chloro-8-(difluoromethyl)-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 158710032
[3-(2-chloro-6-fluorophenyl)pyrazin-2-yl]hydrazine
CID 112559501
(3R)-7-bromo-6-chloro-5-(2-fluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 175857059
5-(2-chloro-6-fluorophenyl)-1H-pyrazole
CID 130570620
2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,4-dihydroimidazol-5-one
CID 106952082
(3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-2,3-dihydro-1H-1,4-benzodiazepin-2-ol
CID 175361325
(2-chloro-6-fluorophenyl)-(2-methylcyclopropyl)methanamine
CID 130512104

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-bromo-7-chloro-5-(2,6-difluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]hydrazine?
The IUPAC name of [(3S)-6-bromo-7-chloro-5-(2,6-difluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]hydrazine (CID 162469211) is [(3S)-6-bromo-7-chloro-5-(2,6-difluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]hydrazine.
What is the SMILES notation for [(3S)-6-bromo-7-chloro-5-(2,6-difluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]hydrazine?
The canonical SMILES for [(3S)-6-bromo-7-chloro-5-(2,6-difluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]hydrazine is C[C@@H]1N=C(c2c(F)cccc2F)c2c(ccc(Cl)c2Br)N=C1NN.
What is the InChIKey of [(3S)-6-bromo-7-chloro-5-(2,6-difluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]hydrazine?
The InChIKey is VMSKUZCFYLXSSV-ZETCQYMHSA-N. The full InChI is InChI=1S/C16H12BrClF2N4/c1-7-16(24-21)23-11-6-5-8(18)14(17)13(11)15(22-7)12-9(19)3-2-4-10(12)20/h2-7H,21H2,1H3,(H,23,24)/t7-/m0/s1.
What are the key properties of [(3S)-6-bromo-7-chloro-5-(2,6-difluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]hydrazine?
[(3S)-6-bromo-7-chloro-5-(2,6-difluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]hydrazine has a molecular weight of 413.65 g/mol, XLogP of 4.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-bromo-7-chloro-5-(2,6-difluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]hydrazine is sourced from PubChem (CID 162469211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).