N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3,4-dichlorobenzamide

C20H12BrCl2N3O — CID 2308428

IUPACN-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3,4-dichlorobenzamide
SMILESO=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H12BrCl2N3O/c21-14-6-8-18-24-19(15-4-2-1-3-13(15)10-26(18)11-14)25-20(27)12-5-7-16(22)17(23)9-12/h1-9,11H,10H2/b25-19-
InChIKeyQZVNLJRTCSJOES-PLRJNAJWSA-N
MW461.15 g/mol
LogP5.60
Rot. Bonds1

About N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3,4-dichlorobenzamide

N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3,4-dichlorobenzamide (PubChem CID 2308428) has the molecular formula C20H12BrCl2N3O and a molecular weight of 461.15 g/mol. Its IUPAC name is N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3,4-dichlorobenzamide
PubChem CID2308428
Molecular FormulaC20H12BrCl2N3O
Molecular Weight461.15 g/mol
Exact Mass458.95
IUPAC NameN-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3,4-dichlorobenzamide
SMILESO=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H12BrCl2N3O/c21-14-6-8-18-24-19(15-4-2-1-3-13(15)10-26(18)11-14)25-20(27)12-5-7-16(22)17(23)9-12/h1-9,11H,10H2/b25-19-
InChIKeyQZVNLJRTCSJOES-PLRJNAJWSA-N
XLogP5.60
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.15
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-benzoyl-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide
CID 2313426
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-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-nitrobenzamide
CID 4089508
N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 4077898
6-chloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)pyridine-3-carboxamide
CID 2307953
N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3517327
(E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 2309554
N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)pyridine-4-carboxamide
CID 2335491
3,4-dichloro-N-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]benzamide
CID 2358663
2,2-dichloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)acetamide
CID 2317591
methane;N-(2-propan-2-yl-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide
CID 159883686

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3,4-dichlorobenzamide?
The IUPAC name of N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3,4-dichlorobenzamide (CID 2308428) is N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3,4-dichlorobenzamide.
What is the SMILES notation for N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3,4-dichlorobenzamide?
The canonical SMILES for N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3,4-dichlorobenzamide is O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3,4-dichlorobenzamide?
The InChIKey is QZVNLJRTCSJOES-PLRJNAJWSA-N. The full InChI is InChI=1S/C20H12BrCl2N3O/c21-14-6-8-18-24-19(15-4-2-1-3-13(15)10-26(18)11-14)25-20(27)12-5-7-16(22)17(23)9-12/h1-9,11H,10H2/b25-19-.
What are the key properties of N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3,4-dichlorobenzamide?
N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3,4-dichlorobenzamide has a molecular weight of 461.15 g/mol, XLogP of 5.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3,4-dichlorobenzamide is sourced from PubChem (CID 2308428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).