2,3,4,5-tetrafluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide

C20H10F4IN3O — CID 2307176

IUPAC2,3,4,5-tetrafluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide
SMILESO=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C20H10F4IN3O/c21-14-7-13(16(22)18(24)17(14)23)20(29)27-19-12-4-2-1-3-10(12)8-28-9-11(25)5-6-15(28)26-19/h1-7,9H,8H2/b27-19-
InChIKeyPYICYFNLQGQKFN-DIBXZPPDSA-N
MW511.22 g/mol
LogP4.89
Rot. Bonds1

About 2,3,4,5-tetrafluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide

2,3,4,5-tetrafluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide (PubChem CID 2307176) has the molecular formula C20H10F4IN3O and a molecular weight of 511.22 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide
PubChem CID2307176
Molecular FormulaC20H10F4IN3O
Molecular Weight511.22 g/mol
Exact Mass510.98
IUPAC Name2,3,4,5-tetrafluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide
SMILESO=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C20H10F4IN3O/c21-14-7-13(16(22)18(24)17(14)23)20(29)27-19-12-4-2-1-3-10(12)8-28-9-11(25)5-6-15(28)26-19/h1-7,9H,8H2/b27-19-
InChIKeyPYICYFNLQGQKFN-DIBXZPPDSA-N
XLogP4.89
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.22
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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 2,3,4,5-tetrafluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide?
The IUPAC name of 2,3,4,5-tetrafluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide (CID 2307176) is 2,3,4,5-tetrafluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide.
What is the SMILES notation for 2,3,4,5-tetrafluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide?
The canonical SMILES for 2,3,4,5-tetrafluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide is O=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5-tetrafluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide?
The InChIKey is PYICYFNLQGQKFN-DIBXZPPDSA-N. The full InChI is InChI=1S/C20H10F4IN3O/c21-14-7-13(16(22)18(24)17(14)23)20(29)27-19-12-4-2-1-3-10(12)8-28-9-11(25)5-6-15(28)26-19/h1-7,9H,8H2/b27-19-.
What are the key properties of 2,3,4,5-tetrafluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide?
2,3,4,5-tetrafluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide has a molecular weight of 511.22 g/mol, XLogP of 4.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide is sourced from PubChem (CID 2307176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).