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

C24H20BrN3O3 — CID 3517327

IUPACN-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)/N=C2\N=C3C=CC(Br)=CN3Cc3ccccc32)cc1OC
InChIInChI=1S/C24H20BrN3O3/c1-30-20-10-7-16(13-21(20)31-2)8-12-23(29)27-24-19-6-4-3-5-17(19)14-28-15-18(25)9-11-22(28)26-24/h3-13,15H,14H2,1-2H3/b12-8?,27-24-
InChIKeyNXZOIEWXLWQLJY-FLZQPICXSA-N
MW478.35 g/mol
LogP4.71
Rot. Bonds4

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

N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 3517327) has the molecular formula C24H20BrN3O3 and a molecular weight of 478.35 g/mol. Its IUPAC name is N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID3517327
Molecular FormulaC24H20BrN3O3
Molecular Weight478.35 g/mol
Exact Mass477.07
IUPAC NameN-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)/N=C2\N=C3C=CC(Br)=CN3Cc3ccccc32)cc1OC
InChIInChI=1S/C24H20BrN3O3/c1-30-20-10-7-16(13-21(20)31-2)8-12-23(29)27-24-19-6-4-3-5-17(19)14-28-15-18(25)9-11-22(28)26-24/h3-13,15H,14H2,1-2H3/b12-8?,27-24-
InChIKeyNXZOIEWXLWQLJY-FLZQPICXSA-N
XLogP4.71
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.35
LogP ≤ 54.71
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'}

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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
3-bromo-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide
CID 2309482
(E)-N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 43979469
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
3-(3,4-dimethoxyphenyl)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 74908928
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
N-(2-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3270628
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
3-methoxy-4-(5H-triazolo[5,1-a]isoindol-1-ylmethoxy)benzaldehyde
CID 11681316

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 3517327) is N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)/N=C2\N=C3C=CC(Br)=CN3Cc3ccccc32)cc1OC.
What is the InChIKey of N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is NXZOIEWXLWQLJY-FLZQPICXSA-N. The full InChI is InChI=1S/C24H20BrN3O3/c1-30-20-10-7-16(13-21(20)31-2)8-12-23(29)27-24-19-6-4-3-5-17(19)14-28-15-18(25)9-11-22(28)26-24/h3-13,15H,14H2,1-2H3/b12-8?,27-24-.
What are the key properties of N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 478.35 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3517327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).