7-bromo-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C18H17BrN2O2 — CID 2857771

IUPAC7-bromo-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCC(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccccc1
InChIInChI=1S/C18H17BrN2O2/c1-2-17(23)21-11-16(22)20-15-9-8-13(19)10-14(15)18(21)12-6-4-3-5-7-12/h3-10,18H,2,11H2,1H3,(H,20,22)
InChIKeyYJIXRILQTLZHSA-UHFFFAOYSA-N
MW373.25 g/mol
LogP3.73
Rot. Bonds2

About 7-bromo-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

7-bromo-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2857771) has the molecular formula C18H17BrN2O2 and a molecular weight of 373.25 g/mol. Its IUPAC name is 7-bromo-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2857771
Molecular FormulaC18H17BrN2O2
Molecular Weight373.25 g/mol
Exact Mass372.05
IUPAC Name7-bromo-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCC(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccccc1
InChIInChI=1S/C18H17BrN2O2/c1-2-17(23)21-11-16(22)20-15-9-8-13(19)10-14(15)18(21)12-6-4-3-5-7-12/h3-10,18H,2,11H2,1H3,(H,20,22)
InChIKeyYJIXRILQTLZHSA-UHFFFAOYSA-N
XLogP3.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2857771) is 7-bromo-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CCC(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccccc1.
What is the InChIKey of 7-bromo-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is YJIXRILQTLZHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2/c1-2-17(23)21-11-16(22)20-15-9-8-13(19)10-14(15)18(21)12-6-4-3-5-7-12/h3-10,18H,2,11H2,1H3,(H,20,22).
What are the key properties of 7-bromo-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-bromo-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 373.25 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2857771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).