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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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).