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

C16H16BrN3O2 — CID 20515505

IUPAC10-(2-bromopropanoyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
SMILESCc1cn(C)c2c1N(C(=O)C(C)Br)c1ccccc1NC2=O
InChIInChI=1S/C16H16BrN3O2/c1-9-8-19(3)14-13(9)20(16(22)10(2)17)12-7-5-4-6-11(12)18-15(14)21/h4-8,10H,1-3H3,(H,18,21)
InChIKeyNQOQALVNLUUHBN-UHFFFAOYSA-N
MW362.23 g/mol
LogP3.35
Rot. Bonds1

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

10-(2-bromopropanoyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one (PubChem CID 20515505) has the molecular formula C16H16BrN3O2 and a molecular weight of 362.23 g/mol. Its IUPAC name is 10-(2-bromopropanoyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name10-(2-bromopropanoyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
PubChem CID20515505
Molecular FormulaC16H16BrN3O2
Molecular Weight362.23 g/mol
Exact Mass361.04
IUPAC Name10-(2-bromopropanoyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
SMILESCc1cn(C)c2c1N(C(=O)C(C)Br)c1ccccc1NC2=O
InChIInChI=1S/C16H16BrN3O2/c1-9-8-19(3)14-13(9)20(16(22)10(2)17)12-7-5-4-6-11(12)18-15(14)21/h4-8,10H,1-3H3,(H,18,21)
InChIKeyNQOQALVNLUUHBN-UHFFFAOYSA-N
XLogP3.35
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 53.35
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-bromoacetyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
CID 20515476
10-[2-(dimethylamino)acetyl]-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
CID 20515492
10-[2-(dimethylamino)propanoyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549817
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-chloropropanoyl)-3-methyl-1-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549931
4-(2-bromopropanoyl)-1,3-dihydroquinoxalin-2-one
CID 107902910
1,3-dimethyl-5-propan-2-yl-10H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
CID 20515455
10-(2-amino-2-methylpropanoyl)-1-methyl-3-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549963
10-(2-chloroacetyl)-1-methyl-3-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549927
10-[2-(dimethylamino)acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549961
4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one
CID 28822186
10-(2-amino-2-methylpropanoyl)-3-ethyl-1-methyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549909

Frequently Asked Questions

What is the IUPAC name of 10-(2-bromopropanoyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one?
The IUPAC name of 10-(2-bromopropanoyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one (CID 20515505) is 10-(2-bromopropanoyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one.
What is the SMILES notation for 10-(2-bromopropanoyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one?
The canonical SMILES for 10-(2-bromopropanoyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one is Cc1cn(C)c2c1N(C(=O)C(C)Br)c1ccccc1NC2=O.
What is the InChIKey of 10-(2-bromopropanoyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one?
The InChIKey is NQOQALVNLUUHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2/c1-9-8-19(3)14-13(9)20(16(22)10(2)17)12-7-5-4-6-11(12)18-15(14)21/h4-8,10H,1-3H3,(H,18,21).
What are the key properties of 10-(2-bromopropanoyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one?
10-(2-bromopropanoyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one has a molecular weight of 362.23 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-bromopropanoyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one is sourced from PubChem (CID 20515505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).