1-[7-bromo-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-methylhydrazine

C16H13BrF2N4 — CID 54419866

IUPAC1-[7-bromo-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-methylhydrazine
SMILESCN(N)C1=Nc2ccc(Br)cc2C(c2c(F)cccc2F)=NC1
InChIInChI=1S/C16H13BrF2N4/c1-23(20)14-8-21-16(15-11(18)3-2-4-12(15)19)10-7-9(17)5-6-13(10)22-14/h2-7H,8,20H2,1H3
InChIKeyWAAQSVYZSBXKSU-UHFFFAOYSA-N
MW379.21 g/mol
LogP3.41
Rot. Bonds1

About 1-[7-bromo-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-methylhydrazine

1-[7-bromo-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-methylhydrazine (PubChem CID 54419866) has the molecular formula C16H13BrF2N4 and a molecular weight of 379.21 g/mol. Its IUPAC name is 1-[7-bromo-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-methylhydrazine.

Molecular Properties

Compound Name1-[7-bromo-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-methylhydrazine
PubChem CID54419866
Molecular FormulaC16H13BrF2N4
Molecular Weight379.21 g/mol
Exact Mass378.03
IUPAC Name1-[7-bromo-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-methylhydrazine
SMILESCN(N)C1=Nc2ccc(Br)cc2C(c2c(F)cccc2F)=NC1
InChIInChI=1S/C16H13BrF2N4/c1-23(20)14-8-21-16(15-11(18)3-2-4-12(15)19)10-7-9(17)5-6-13(10)22-14/h2-7H,8,20H2,1H3
InChIKeyWAAQSVYZSBXKSU-UHFFFAOYSA-N
XLogP3.41
TPSA53.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 53.41
H-Bond Donors ≤ 51
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 1-[7-bromo-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-methylhydrazine?
The IUPAC name of 1-[7-bromo-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-methylhydrazine (CID 54419866) is 1-[7-bromo-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-methylhydrazine.
What is the SMILES notation for 1-[7-bromo-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-methylhydrazine?
The canonical SMILES for 1-[7-bromo-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-methylhydrazine is CN(N)C1=Nc2ccc(Br)cc2C(c2c(F)cccc2F)=NC1.
What is the InChIKey of 1-[7-bromo-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-methylhydrazine?
The InChIKey is WAAQSVYZSBXKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2N4/c1-23(20)14-8-21-16(15-11(18)3-2-4-12(15)19)10-7-9(17)5-6-13(10)22-14/h2-7H,8,20H2,1H3.
What are the key properties of 1-[7-bromo-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-methylhydrazine?
1-[7-bromo-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-methylhydrazine has a molecular weight of 379.21 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-bromo-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-methylhydrazine is sourced from PubChem (CID 54419866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).