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

C20H13BrFN3O — CID 2323454

IUPACN-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-fluorobenzamide
SMILESO=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C20H13BrFN3O/c21-15-7-10-18-23-19(24-20(26)13-5-8-16(22)9-6-13)17-4-2-1-3-14(17)11-25(18)12-15/h1-10,12H,11H2/b24-19-
InChIKeyKGLKWDLYCKBPAC-CLCOLTQESA-N
MW410.25 g/mol
LogP4.43
Rot. Bonds1

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

N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-fluorobenzamide (PubChem CID 2323454) has the molecular formula C20H13BrFN3O and a molecular weight of 410.25 g/mol. Its IUPAC name is N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-fluorobenzamide.

Molecular Properties

Compound NameN-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-fluorobenzamide
PubChem CID2323454
Molecular FormulaC20H13BrFN3O
Molecular Weight410.25 g/mol
Exact Mass409.02
IUPAC NameN-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-fluorobenzamide
SMILESO=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C20H13BrFN3O/c21-15-7-10-18-23-19(24-20(26)13-5-8-16(22)9-6-13)17-4-2-1-3-14(17)11-25(18)12-15/h1-10,12H,11H2/b24-19-
InChIKeyKGLKWDLYCKBPAC-CLCOLTQESA-N
XLogP4.43
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-fluorobenzamide?
The IUPAC name of N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-fluorobenzamide (CID 2323454) is N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-fluorobenzamide.
What is the SMILES notation for N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-fluorobenzamide?
The canonical SMILES for N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-fluorobenzamide is O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc(F)cc1.
What is the InChIKey of N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-fluorobenzamide?
The InChIKey is KGLKWDLYCKBPAC-CLCOLTQESA-N. The full InChI is InChI=1S/C20H13BrFN3O/c21-15-7-10-18-23-19(24-20(26)13-5-8-16(22)9-6-13)17-4-2-1-3-14(17)11-25(18)12-15/h1-10,12H,11H2/b24-19-.
What are the key properties of N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-fluorobenzamide?
N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-fluorobenzamide has a molecular weight of 410.25 g/mol, XLogP of 4.43, 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)-4-fluorobenzamide is sourced from PubChem (CID 2323454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).