11-(4-bromobutanoyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

C16H14BrN3O2 — CID 70384680

IUPAC11-(4-bromobutanoyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cccnc2N(C(=O)CCCBr)c2ccccc21
InChIInChI=1S/C16H14BrN3O2/c17-9-3-8-14(21)20-13-7-2-1-5-11(13)16(22)19-12-6-4-10-18-15(12)20/h1-2,4-7,10H,3,8-9H2,(H,19,22)
InChIKeyVLVHVUBLQAPXFL-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.49
Rot. Bonds3

About 11-(4-bromobutanoyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

11-(4-bromobutanoyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 70384680) has the molecular formula C16H14BrN3O2 and a molecular weight of 360.21 g/mol. Its IUPAC name is 11-(4-bromobutanoyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-(4-bromobutanoyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID70384680
Molecular FormulaC16H14BrN3O2
Molecular Weight360.21 g/mol
Exact Mass359.03
IUPAC Name11-(4-bromobutanoyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cccnc2N(C(=O)CCCBr)c2ccccc21
InChIInChI=1S/C16H14BrN3O2/c17-9-3-8-14(21)20-13-7-2-1-5-11(13)16(22)19-12-6-4-10-18-15(12)20/h1-2,4-7,10H,3,8-9H2,(H,19,22)
InChIKeyVLVHVUBLQAPXFL-UHFFFAOYSA-N
XLogP3.49
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.49
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

11-[4-(dimethylamino)butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 14054136
11-[6-(4-propylpiperazin-1-yl)hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 70385094
11-[6-[cyclohexyl(methyl)amino]hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 15924290
11-[4-[3-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 15925629
hydron;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dichloride
CID 24883431
2-[4-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]butyl]isoindole-1,3-dione
CID 15050955
ethene;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
CID 70247384
azane;dichloroplatinum;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 46830063
N-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethyl]acetamide
CID 15050950
11-[6-(azepan-1-yl)hexanoyl]-9-chloro-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 70384090
11-[2-[3-(3-piperidin-1-ylpropyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 14374306
11-[6-(azepan-2-yl)hexanoyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
CID 70384038

Frequently Asked Questions

What is the IUPAC name of 11-(4-bromobutanoyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-(4-bromobutanoyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 70384680) is 11-(4-bromobutanoyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-(4-bromobutanoyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-(4-bromobutanoyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is O=C1Nc2cccnc2N(C(=O)CCCBr)c2ccccc21.
What is the InChIKey of 11-(4-bromobutanoyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is VLVHVUBLQAPXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2/c17-9-3-8-14(21)20-13-7-2-1-5-11(13)16(22)19-12-6-4-10-18-15(12)20/h1-2,4-7,10H,3,8-9H2,(H,19,22).
What are the key properties of 11-(4-bromobutanoyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
11-(4-bromobutanoyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 360.21 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-bromobutanoyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 70384680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).