10-(2-bromoacetyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one

C15H14BrN3O2 — CID 20515476

IUPAC10-(2-bromoacetyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
SMILESCc1cn(C)c2c1N(C(=O)CBr)c1ccccc1NC2=O
InChIInChI=1S/C15H14BrN3O2/c1-9-8-18(2)14-13(9)19(12(20)7-16)11-6-4-3-5-10(11)17-15(14)21/h3-6,8H,7H2,1-2H3,(H,17,21)
InChIKeyMFJGJBACRJASRJ-UHFFFAOYSA-N
MW348.20 g/mol
LogP2.96
Rot. Bonds1

About 10-(2-bromoacetyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one

10-(2-bromoacetyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one (PubChem CID 20515476) has the molecular formula C15H14BrN3O2 and a molecular weight of 348.20 g/mol. Its IUPAC name is 10-(2-bromoacetyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name10-(2-bromoacetyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
PubChem CID20515476
Molecular FormulaC15H14BrN3O2
Molecular Weight348.20 g/mol
Exact Mass347.03
IUPAC Name10-(2-bromoacetyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
SMILESCc1cn(C)c2c1N(C(=O)CBr)c1ccccc1NC2=O
InChIInChI=1S/C15H14BrN3O2/c1-9-8-18(2)14-13(9)19(12(20)7-16)11-6-4-3-5-10(11)17-15(14)21/h3-6,8H,7H2,1-2H3,(H,17,21)
InChIKeyMFJGJBACRJASRJ-UHFFFAOYSA-N
XLogP2.96
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-[2-(dimethylamino)acetyl]-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
CID 20515492
10-(2-bromopropanoyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
CID 20515505
10-[2-(dimethylamino)acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549961
1,3-dimethyl-10-[3-(4-piperidin-1-ylbutyl)piperidine-1-carbonyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
CID 23048779
10-[2-[2-(diethylamino)ethyl-ethylamino]acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549900
10-(5-chloropentanoyl)-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549822
1,3-dimethyl-10-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549983
1,3-dimethyl-10-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 70385064
10-(2-chloroacetyl)-1-methyl-3-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549927
10-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549855
1,3-dimethyl-10-[2-[4-(trideuteriomethyl)piperazin-1-yl]acetyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one;hydrochloride
CID 162641398
1,3-diethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
CID 20515481

Frequently Asked Questions

What is the IUPAC name of 10-(2-bromoacetyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one?
The IUPAC name of 10-(2-bromoacetyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one (CID 20515476) is 10-(2-bromoacetyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one.
What is the SMILES notation for 10-(2-bromoacetyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one?
The canonical SMILES for 10-(2-bromoacetyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one is Cc1cn(C)c2c1N(C(=O)CBr)c1ccccc1NC2=O.
What is the InChIKey of 10-(2-bromoacetyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one?
The InChIKey is MFJGJBACRJASRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2/c1-9-8-18(2)14-13(9)19(12(20)7-16)11-6-4-3-5-10(11)17-15(14)21/h3-6,8H,7H2,1-2H3,(H,17,21).
What are the key properties of 10-(2-bromoacetyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one?
10-(2-bromoacetyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one has a molecular weight of 348.20 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-bromoacetyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one is sourced from PubChem (CID 20515476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).