7-bromo-5-(2,6-difluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one

C16H11BrF2N2O — CID 13485706

IUPAC7-bromo-5-(2,6-difluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)CN=C(c2c(F)cccc2F)c2cc(Br)ccc21
InChIInChI=1S/C16H11BrF2N2O/c1-21-13-6-5-9(17)7-10(13)16(20-8-14(21)22)15-11(18)3-2-4-12(15)19/h2-7H,8H2,1H3
InChIKeyXXPNMKPARHVBIY-UHFFFAOYSA-N
MW365.18 g/mol
LogP3.54
Rot. Bonds1

About 7-bromo-5-(2,6-difluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one

7-bromo-5-(2,6-difluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 13485706) has the molecular formula C16H11BrF2N2O and a molecular weight of 365.18 g/mol. Its IUPAC name is 7-bromo-5-(2,6-difluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-5-(2,6-difluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID13485706
Molecular FormulaC16H11BrF2N2O
Molecular Weight365.18 g/mol
Exact Mass364.00
IUPAC Name7-bromo-5-(2,6-difluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)CN=C(c2c(F)cccc2F)c2cc(Br)ccc21
InChIInChI=1S/C16H11BrF2N2O/c1-21-13-6-5-9(17)7-10(13)16(20-8-14(21)22)15-11(18)3-2-4-12(15)19/h2-7H,8H2,1H3
InChIKeyXXPNMKPARHVBIY-UHFFFAOYSA-N
XLogP3.54
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(2,6-difluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-5-(2,6-difluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (CID 13485706) is 7-bromo-5-(2,6-difluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-5-(2,6-difluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-5-(2,6-difluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)CN=C(c2c(F)cccc2F)c2cc(Br)ccc21.
What is the InChIKey of 7-bromo-5-(2,6-difluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is XXPNMKPARHVBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF2N2O/c1-21-13-6-5-9(17)7-10(13)16(20-8-14(21)22)15-11(18)3-2-4-12(15)19/h2-7H,8H2,1H3.
What are the key properties of 7-bromo-5-(2,6-difluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
7-bromo-5-(2,6-difluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 365.18 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(2,6-difluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 13485706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).