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

C22H15BrN4O3 — CID 2309554

IUPAC(E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21
InChIInChI=1S/C22H15BrN4O3/c23-17-8-11-20-24-22(19-4-2-1-3-16(19)13-26(20)14-17)25-21(28)12-7-15-5-9-18(10-6-15)27(29)30/h1-12,14H,13H2/b12-7+,25-22-
InChIKeyQMSWDFYGWNFFHS-SQKRQBDJSA-N
MW463.29 g/mol
LogP4.60
Rot. Bonds3

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

(E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 2309554) has the molecular formula C22H15BrN4O3 and a molecular weight of 463.29 g/mol. Its IUPAC name is (E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID2309554
Molecular FormulaC22H15BrN4O3
Molecular Weight463.29 g/mol
Exact Mass462.03
IUPAC Name(E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21
InChIInChI=1S/C22H15BrN4O3/c23-17-8-11-20-24-22(19-4-2-1-3-16(19)13-26(20)14-17)25-21(28)12-7-15-5-9-18(10-6-15)27(29)30/h1-12,14H,13H2/b12-7+,25-22-
InChIKeyQMSWDFYGWNFFHS-SQKRQBDJSA-N
XLogP4.60
TPSA88.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.29
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-chloro-5-nitrobenzamide
CID 2310004
N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-phenylprop-2-enamide
CID 4654036
N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-nitrobenzamide
CID 4089508
methane;N-(2-propan-2-yl-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide
CID 159883686
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 876741
(Z)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 42388131
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 4151963
N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 4077898
N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 4624489
(E)-3-(4-nitrophenyl)prop-2-enoyl cyanide
CID 20510489
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-nitrophenyl)prop-2-enamide (CID 2309554) is (E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21.
What is the InChIKey of (E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is QMSWDFYGWNFFHS-SQKRQBDJSA-N. The full InChI is InChI=1S/C22H15BrN4O3/c23-17-8-11-20-24-22(19-4-2-1-3-16(19)13-26(20)14-17)25-21(28)12-7-15-5-9-18(10-6-15)27(29)30/h1-12,14H,13H2/b12-7+,25-22-.
What are the key properties of (E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 463.29 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 2309554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).