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

C21H23BrN2O2 — CID 4625817

IUPAC7-bromo-4-(2-ethylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCC(CC)C(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccccc1
InChIInChI=1S/C21H23BrN2O2/c1-3-14(4-2)21(26)24-13-19(25)23-18-11-10-16(22)12-17(18)20(24)15-8-6-5-7-9-15/h5-12,14,20H,3-4,13H2,1-2H3,(H,23,25)
InChIKeyQSRFCTOBJCJOBB-UHFFFAOYSA-N
MW415.33 g/mol
LogP4.76
Rot. Bonds4

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

7-bromo-4-(2-ethylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 4625817) has the molecular formula C21H23BrN2O2 and a molecular weight of 415.33 g/mol. Its IUPAC name is 7-bromo-4-(2-ethylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-4-(2-ethylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID4625817
Molecular FormulaC21H23BrN2O2
Molecular Weight415.33 g/mol
Exact Mass414.09
IUPAC Name7-bromo-4-(2-ethylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCC(CC)C(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccccc1
InChIInChI=1S/C21H23BrN2O2/c1-3-14(4-2)21(26)24-13-19(25)23-18-11-10-16(22)12-17(18)20(24)15-8-6-5-7-9-15/h5-12,14,20H,3-4,13H2,1-2H3,(H,23,25)
InChIKeyQSRFCTOBJCJOBB-UHFFFAOYSA-N
XLogP4.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-(2-ethylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-4-(2-ethylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 4625817) is 7-bromo-4-(2-ethylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-4-(2-ethylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-4-(2-ethylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CCC(CC)C(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccccc1.
What is the InChIKey of 7-bromo-4-(2-ethylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is QSRFCTOBJCJOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O2/c1-3-14(4-2)21(26)24-13-19(25)23-18-11-10-16(22)12-17(18)20(24)15-8-6-5-7-9-15/h5-12,14,20H,3-4,13H2,1-2H3,(H,23,25).
What are the key properties of 7-bromo-4-(2-ethylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-bromo-4-(2-ethylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 415.33 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-(2-ethylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 4625817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).