7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C18H17BrN2O3 — CID 46193495

IUPAC7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOCCOC1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIInChI=1S/C18H17BrN2O3/c1-23-9-10-24-18-17(22)20-15-8-7-13(19)11-14(15)16(21-18)12-5-3-2-4-6-12/h2-8,11,18H,9-10H2,1H3,(H,20,22)
InChIKeyBHUQHNKPTRMIAK-UHFFFAOYSA-N
MW389.25 g/mol
LogP3.23
Rot. Bonds5

About 7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 46193495) has the molecular formula C18H17BrN2O3 and a molecular weight of 389.25 g/mol. Its IUPAC name is 7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID46193495
Molecular FormulaC18H17BrN2O3
Molecular Weight389.25 g/mol
Exact Mass388.04
IUPAC Name7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOCCOC1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIInChI=1S/C18H17BrN2O3/c1-23-9-10-24-18-17(22)20-15-8-7-13(19)11-14(15)16(21-18)12-5-3-2-4-6-12/h2-8,11,18H,9-10H2,1H3,(H,20,22)
InChIKeyBHUQHNKPTRMIAK-UHFFFAOYSA-N
XLogP3.23
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 46193495) is 7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is COCCOC1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O.
What is the InChIKey of 7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is BHUQHNKPTRMIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3/c1-23-9-10-24-18-17(22)20-15-8-7-13(19)11-14(15)16(21-18)12-5-3-2-4-6-12/h2-8,11,18H,9-10H2,1H3,(H,20,22).
What are the key properties of 7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 389.25 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 46193495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).