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

C22H16IN3O — CID 4654036

IUPACN-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21
InChIInChI=1S/C22H16IN3O/c23-18-11-12-20-24-22(19-9-5-4-8-17(19)14-26(20)15-18)25-21(27)13-10-16-6-2-1-3-7-16/h1-13,15H,14H2/b13-10?,25-22-
InChIKeyWDFJQWTURCUMDI-NPSFSXOSSA-N
MW465.29 g/mol
LogP4.73
Rot. Bonds2

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

N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-phenylprop-2-enamide (PubChem CID 4654036) has the molecular formula C22H16IN3O and a molecular weight of 465.29 g/mol. Its IUPAC name is N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-phenylprop-2-enamide
PubChem CID4654036
Molecular FormulaC22H16IN3O
Molecular Weight465.29 g/mol
Exact Mass465.03
IUPAC NameN-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21
InChIInChI=1S/C22H16IN3O/c23-18-11-12-20-24-22(19-9-5-4-8-17(19)14-26(20)15-18)25-21(27)13-10-16-6-2-1-3-7-16/h1-13,15H,14H2/b13-10?,25-22-
InChIKeyWDFJQWTURCUMDI-NPSFSXOSSA-N
XLogP4.73
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.29
LogP ≤ 54.73
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 2307656
(E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-chlorophenyl)prop-2-enamide
CID 2312423
(E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 2309554
N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3517327
3-bromo-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide
CID 2309482
(E)-3-(5-bromofuran-2-yl)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide
CID 2319512
methane;N-(2-propan-2-yl-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide
CID 159883686
N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-nitrobenzamide
CID 4089508
N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 4077898
N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-chloro-5-nitrobenzamide
CID 2310004
methyl (E)-3-hydroxy-2-[3-[(E)-3-phenylprop-2-enoyl]iminoisoindol-1-yl]but-2-enoate
CID 135535386
N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 2314330

Frequently Asked Questions

What is the IUPAC name of N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-phenylprop-2-enamide?
The IUPAC name of N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-phenylprop-2-enamide (CID 4654036) is N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-phenylprop-2-enamide.
What is the SMILES notation for N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-phenylprop-2-enamide?
The canonical SMILES for N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21.
What is the InChIKey of N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-phenylprop-2-enamide?
The InChIKey is WDFJQWTURCUMDI-NPSFSXOSSA-N. The full InChI is InChI=1S/C22H16IN3O/c23-18-11-12-20-24-22(19-9-5-4-8-17(19)14-26(20)15-18)25-21(27)13-10-16-6-2-1-3-7-16/h1-13,15H,14H2/b13-10?,25-22-.
What are the key properties of N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-phenylprop-2-enamide?
N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-phenylprop-2-enamide has a molecular weight of 465.29 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-phenylprop-2-enamide is sourced from PubChem (CID 4654036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).