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

C20H12F2IN3O — CID 2319372

IUPAC2,6-difluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide
SMILESO=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1c(F)cccc1F
InChIInChI=1S/C20H12F2IN3O/c21-15-6-3-7-16(22)18(15)20(27)25-19-14-5-2-1-4-12(14)10-26-11-13(23)8-9-17(26)24-19/h1-9,11H,10H2/b25-19-
InChIKeyAAEZIHWAPQVUPP-PLRJNAJWSA-N
MW475.24 g/mol
LogP4.61
Rot. Bonds1

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

2,6-difluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide (PubChem CID 2319372) has the molecular formula C20H12F2IN3O and a molecular weight of 475.24 g/mol. Its IUPAC name is 2,6-difluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide
PubChem CID2319372
Molecular FormulaC20H12F2IN3O
Molecular Weight475.24 g/mol
Exact Mass475.00
IUPAC Name2,6-difluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide
SMILESO=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1c(F)cccc1F
InChIInChI=1S/C20H12F2IN3O/c21-15-6-3-7-16(22)18(15)20(27)25-19-14-5-2-1-4-12(14)10-26-11-13(23)8-9-17(26)24-19/h1-9,11H,10H2/b25-19-
InChIKeyAAEZIHWAPQVUPP-PLRJNAJWSA-N
XLogP4.61
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.24
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide?
The IUPAC name of 2,6-difluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide (CID 2319372) is 2,6-difluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide.
What is the SMILES notation for 2,6-difluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide?
The canonical SMILES for 2,6-difluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide is O=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide?
The InChIKey is AAEZIHWAPQVUPP-PLRJNAJWSA-N. The full InChI is InChI=1S/C20H12F2IN3O/c21-15-6-3-7-16(22)18(15)20(27)25-19-14-5-2-1-4-12(14)10-26-11-13(23)8-9-17(26)24-19/h1-9,11H,10H2/b25-19-.
What are the key properties of 2,6-difluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide?
2,6-difluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide has a molecular weight of 475.24 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide is sourced from PubChem (CID 2319372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).