3-(bromoamino)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

C16H14BrN3O — CID 89225778

IUPAC3-(bromoamino)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(NBr)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C16H14BrN3O/c1-20-13-10-6-5-9-12(13)14(11-7-3-2-4-8-11)18-15(19-17)16(20)21/h2-10,15,19H,1H3
InChIKeyRDHXIPRFPUCNLI-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.73
Rot. Bonds2

About 3-(bromoamino)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

3-(bromoamino)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 89225778) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-(bromoamino)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-(bromoamino)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID89225778
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name3-(bromoamino)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(NBr)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C16H14BrN3O/c1-20-13-10-6-5-9-12(13)14(11-7-3-2-4-8-11)18-15(19-17)16(20)21/h2-10,15,19H,1H3
InChIKeyRDHXIPRFPUCNLI-UHFFFAOYSA-N
XLogP2.73
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 10499323
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-phenylthiourea
CID 15167831
2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
CID 91530331
2-chloro-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)benzamide
CID 14208250
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylphenyl)urea
CID 59714426
1-(2-bromophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176498
(E)-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide
CID 11741399
4-chloro-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 14208244
(2R)-2-methyl-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide
CID 59303490
5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid
CID 142005605
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide
CID 22854095
1-(2-fluorophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 93113787

Frequently Asked Questions

What is the IUPAC name of 3-(bromoamino)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-(bromoamino)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 89225778) is 3-(bromoamino)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-(bromoamino)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-(bromoamino)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)C(NBr)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 3-(bromoamino)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is RDHXIPRFPUCNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c1-20-13-10-6-5-9-12(13)14(11-7-3-2-4-8-11)18-15(19-17)16(20)21/h2-10,15,19H,1H3.
What are the key properties of 3-(bromoamino)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
3-(bromoamino)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 344.21 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromoamino)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 89225778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).