(E)-3-(5-bromofuran-2-yl)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide

C20H13Br2N3O2 — CID 2319512

IUPAC(E)-3-(5-bromofuran-2-yl)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)o1)/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21
InChIInChI=1S/C20H13Br2N3O2/c21-14-5-9-18-23-20(16-4-2-1-3-13(16)11-25(18)12-14)24-19(26)10-7-15-6-8-17(22)27-15/h1-10,12H,11H2/b10-7+,24-20-
InChIKeyWYBBMLJCUCRRJD-PBYLMCJISA-N
MW487.15 g/mol
LogP5.05
Rot. Bonds2

About (E)-3-(5-bromofuran-2-yl)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide

(E)-3-(5-bromofuran-2-yl)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide (PubChem CID 2319512) has the molecular formula C20H13Br2N3O2 and a molecular weight of 487.15 g/mol. Its IUPAC name is (E)-3-(5-bromofuran-2-yl)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromofuran-2-yl)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide
PubChem CID2319512
Molecular FormulaC20H13Br2N3O2
Molecular Weight487.15 g/mol
Exact Mass484.94
IUPAC Name(E)-3-(5-bromofuran-2-yl)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)o1)/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21
InChIInChI=1S/C20H13Br2N3O2/c21-14-5-9-18-23-20(16-4-2-1-3-13(16)11-25(18)12-14)24-19(26)10-7-15-6-8-17(22)27-15/h1-10,12H,11H2/b10-7+,24-20-
InChIKeyWYBBMLJCUCRRJD-PBYLMCJISA-N
XLogP5.05
TPSA58.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.15
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromofuran-2-yl)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromofuran-2-yl)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide (CID 2319512) is (E)-3-(5-bromofuran-2-yl)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromofuran-2-yl)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromofuran-2-yl)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide is O=C(/C=C/c1ccc(Br)o1)/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21.
What is the InChIKey of (E)-3-(5-bromofuran-2-yl)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide?
The InChIKey is WYBBMLJCUCRRJD-PBYLMCJISA-N. The full InChI is InChI=1S/C20H13Br2N3O2/c21-14-5-9-18-23-20(16-4-2-1-3-13(16)11-25(18)12-14)24-19(26)10-7-15-6-8-17(22)27-15/h1-10,12H,11H2/b10-7+,24-20-.
What are the key properties of (E)-3-(5-bromofuran-2-yl)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide?
(E)-3-(5-bromofuran-2-yl)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide has a molecular weight of 487.15 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromofuran-2-yl)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide is sourced from PubChem (CID 2319512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).