4-benzoyl-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide

C27H18BrN3O2 — CID 2313426

IUPAC4-benzoyl-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide
SMILESO=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C27H18BrN3O2/c28-22-14-15-24-29-26(23-9-5-4-8-21(23)16-31(24)17-22)30-27(33)20-12-10-19(11-13-20)25(32)18-6-2-1-3-7-18/h1-15,17H,16H2/b30-26-
InChIKeyUXZWZNCQPYOGPM-BXVZCJGGSA-N
MW496.36 g/mol
LogP5.52
Rot. Bonds3

About 4-benzoyl-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide

4-benzoyl-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide (PubChem CID 2313426) has the molecular formula C27H18BrN3O2 and a molecular weight of 496.36 g/mol. Its IUPAC name is 4-benzoyl-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide.

Molecular Properties

Compound Name4-benzoyl-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide
PubChem CID2313426
Molecular FormulaC27H18BrN3O2
Molecular Weight496.36 g/mol
Exact Mass495.06
IUPAC Name4-benzoyl-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide
SMILESO=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C27H18BrN3O2/c28-22-14-15-24-29-26(23-9-5-4-8-21(23)16-31(24)17-22)30-27(33)20-12-10-19(11-13-20)25(32)18-6-2-1-3-7-18/h1-15,17H,16H2/b30-26-
InChIKeyUXZWZNCQPYOGPM-BXVZCJGGSA-N
XLogP5.52
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.36
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3,4-dichlorobenzamide
CID 2308428
N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide
CID 2333062
3-bromo-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide
CID 2309482
N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-chloro-5-nitrobenzamide
CID 2310004
N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-nitrobenzamide
CID 4089508
(E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-chlorophenyl)prop-2-enamide
CID 2312423
N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)pyridine-4-carboxamide
CID 2335491
(E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 2309554
N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 4077898
N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3517327
6-chloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)pyridine-3-carboxamide
CID 2307953
2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-imine
CID 2319793

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide?
The IUPAC name of 4-benzoyl-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide (CID 2313426) is 4-benzoyl-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide.
What is the SMILES notation for 4-benzoyl-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide?
The canonical SMILES for 4-benzoyl-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide is O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 4-benzoyl-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide?
The InChIKey is UXZWZNCQPYOGPM-BXVZCJGGSA-N. The full InChI is InChI=1S/C27H18BrN3O2/c28-22-14-15-24-29-26(23-9-5-4-8-21(23)16-31(24)17-22)30-27(33)20-12-10-19(11-13-20)25(32)18-6-2-1-3-7-18/h1-15,17H,16H2/b30-26-.
What are the key properties of 4-benzoyl-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide?
4-benzoyl-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide has a molecular weight of 496.36 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide is sourced from PubChem (CID 2313426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).