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

C17H14BrClF2N4 — CID 162469168

IUPAC[(3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-3H-1,4-benzodiazepin-2-yl]hydrazine
SMILESCC[C@@H]1N=C(c2c(F)cccc2F)c2c(ccc(Br)c2Cl)N=C1NN
InChIInChI=1S/C17H14BrClF2N4/c1-2-11-17(25-22)24-12-7-6-8(18)15(19)14(12)16(23-11)13-9(20)4-3-5-10(13)21/h3-7,11H,2,22H2,1H3,(H,24,25)/t11-/m0/s1
InChIKeyYILAREIAXIWZAG-NSHDSACASA-N
MW427.68 g/mol
LogP4.50
Rot. Bonds2

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

[(3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-3H-1,4-benzodiazepin-2-yl]hydrazine (PubChem CID 162469168) has the molecular formula C17H14BrClF2N4 and a molecular weight of 427.68 g/mol. Its IUPAC name is [(3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-3H-1,4-benzodiazepin-2-yl]hydrazine.

Molecular Properties

Compound Name[(3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-3H-1,4-benzodiazepin-2-yl]hydrazine
PubChem CID162469168
Molecular FormulaC17H14BrClF2N4
Molecular Weight427.68 g/mol
Exact Mass426.01
IUPAC Name[(3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-3H-1,4-benzodiazepin-2-yl]hydrazine
SMILESCC[C@@H]1N=C(c2c(F)cccc2F)c2c(ccc(Br)c2Cl)N=C1NN
InChIInChI=1S/C17H14BrClF2N4/c1-2-11-17(25-22)24-12-7-6-8(18)15(19)14(12)16(23-11)13-9(20)4-3-5-10(13)21/h3-7,11H,2,22H2,1H3,(H,24,25)/t11-/m0/s1
InChIKeyYILAREIAXIWZAG-NSHDSACASA-N
XLogP4.50
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.68
LogP ≤ 54.50
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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Frequently Asked Questions

What is the IUPAC name of [(3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-3H-1,4-benzodiazepin-2-yl]hydrazine?
The IUPAC name of [(3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-3H-1,4-benzodiazepin-2-yl]hydrazine (CID 162469168) is [(3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-3H-1,4-benzodiazepin-2-yl]hydrazine.
What is the SMILES notation for [(3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-3H-1,4-benzodiazepin-2-yl]hydrazine?
The canonical SMILES for [(3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-3H-1,4-benzodiazepin-2-yl]hydrazine is CC[C@@H]1N=C(c2c(F)cccc2F)c2c(ccc(Br)c2Cl)N=C1NN.
What is the InChIKey of [(3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-3H-1,4-benzodiazepin-2-yl]hydrazine?
The InChIKey is YILAREIAXIWZAG-NSHDSACASA-N. The full InChI is InChI=1S/C17H14BrClF2N4/c1-2-11-17(25-22)24-12-7-6-8(18)15(19)14(12)16(23-11)13-9(20)4-3-5-10(13)21/h3-7,11H,2,22H2,1H3,(H,24,25)/t11-/m0/s1.
What are the key properties of [(3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-3H-1,4-benzodiazepin-2-yl]hydrazine?
[(3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-3H-1,4-benzodiazepin-2-yl]hydrazine has a molecular weight of 427.68 g/mol, XLogP of 4.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-3H-1,4-benzodiazepin-2-yl]hydrazine is sourced from PubChem (CID 162469168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).