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

C20H13BrIN3O — CID 2309482

IUPAC3-bromo-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide
SMILESO=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1cccc(Br)c1
InChIInChI=1S/C20H13BrIN3O/c21-15-6-3-5-13(10-15)20(26)24-19-17-7-2-1-4-14(17)11-25-12-16(22)8-9-18(25)23-19/h1-10,12H,11H2/b24-19-
InChIKeyVRNZMAAVCXTGDU-CLCOLTQESA-N
MW518.15 g/mol
LogP5.10
Rot. Bonds1

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

3-bromo-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide (PubChem CID 2309482) has the molecular formula C20H13BrIN3O and a molecular weight of 518.15 g/mol. Its IUPAC name is 3-bromo-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide.

Molecular Properties

Compound Name3-bromo-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide
PubChem CID2309482
Molecular FormulaC20H13BrIN3O
Molecular Weight518.15 g/mol
Exact Mass516.93
IUPAC Name3-bromo-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide
SMILESO=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1cccc(Br)c1
InChIInChI=1S/C20H13BrIN3O/c21-15-6-3-5-13(10-15)20(26)24-19-17-7-2-1-4-14(17)11-25-12-16(22)8-9-18(25)23-19/h1-10,12H,11H2/b24-19-
InChIKeyVRNZMAAVCXTGDU-CLCOLTQESA-N
XLogP5.10
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.15
LogP ≤ 55.10
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 3-bromo-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide?
The IUPAC name of 3-bromo-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide (CID 2309482) is 3-bromo-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide.
What is the SMILES notation for 3-bromo-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide?
The canonical SMILES for 3-bromo-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide is O=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide?
The InChIKey is VRNZMAAVCXTGDU-CLCOLTQESA-N. The full InChI is InChI=1S/C20H13BrIN3O/c21-15-6-3-5-13(10-15)20(26)24-19-17-7-2-1-4-14(17)11-25-12-16(22)8-9-18(25)23-19/h1-10,12H,11H2/b24-19-.
What are the key properties of 3-bromo-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide?
3-bromo-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide has a molecular weight of 518.15 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide is sourced from PubChem (CID 2309482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).