diethyl 2-[[(3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-ylidene)amino]methylidene]propanedioate

C20H20ClN3O4 — CID 135747182

IUPACdiethyl 2-[[(3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-ylidene)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=C/N=C1\Nc2cc(Cl)ccc2Cn2cccc21)C(=O)OCC
InChIInChI=1S/C20H20ClN3O4/c1-3-27-19(25)15(20(26)28-4-2)11-22-18-17-6-5-9-24(17)12-13-7-8-14(21)10-16(13)23-18/h5-11H,3-4,12H2,1-2H3,(H,22,23)
InChIKeyBGJYILFVTAOYPY-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.37
Rot. Bonds5

About diethyl 2-[[(3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-ylidene)amino]methylidene]propanedioate

diethyl 2-[[(3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-ylidene)amino]methylidene]propanedioate (PubChem CID 135747182) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is diethyl 2-[[(3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-ylidene)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-ylidene)amino]methylidene]propanedioate
PubChem CID135747182
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Namediethyl 2-[[(3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-ylidene)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=C/N=C1\Nc2cc(Cl)ccc2Cn2cccc21)C(=O)OCC
InChIInChI=1S/C20H20ClN3O4/c1-3-27-19(25)15(20(26)28-4-2)11-22-18-17-6-5-9-24(17)12-13-7-8-14(21)10-16(13)23-18/h5-11H,3-4,12H2,1-2H3,(H,22,23)
InChIKeyBGJYILFVTAOYPY-UHFFFAOYSA-N
XLogP3.37
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-one
CID 12595984
diethyl 2-[(6-chloro-3-oxo-2,4-dihydroquinoxalin-1-yl)methylidene]propanedioate
CID 139216848
ethyl (2E)-2-(7-chloro-3,4-dihydro-1H-quinazolin-2-ylidene)-3-(methylamino)-3-oxopropanoate
CID 124928034
diethyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)methylidene]propanedioate
CID 46274555
diethyl 2-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate
CID 92687585
7-chloro-5,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-4-one;hydrochloride
CID 70352567
6-chloro-3,4-dihydro-1H-quinolin-2-one;ethyl acetate
CID 161287321
diethyl 2-[[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate
CID 11314925
ethyl 2-(5-chloro-2-iodophenyl)-2-oxoacetate
CID 139220418
ethyl (Z)-2-(2,4-dichlorobenzoyl)-3-ethoxyprop-2-enoate
CID 11723335
ethyl (E)-2-(2,4-dichlorobenzoyl)-3-ethoxyprop-2-enoate
CID 124506565
ethyl (2R)-2-amino-5-chloro-1,3-dihydroindene-2-carboxylate
CID 97290484

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-ylidene)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-ylidene)amino]methylidene]propanedioate (CID 135747182) is diethyl 2-[[(3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-ylidene)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-ylidene)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-ylidene)amino]methylidene]propanedioate is CCOC(=O)C(=C/N=C1\Nc2cc(Cl)ccc2Cn2cccc21)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-ylidene)amino]methylidene]propanedioate?
The InChIKey is BGJYILFVTAOYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-3-27-19(25)15(20(26)28-4-2)11-22-18-17-6-5-9-24(17)12-13-7-8-14(21)10-16(13)23-18/h5-11H,3-4,12H2,1-2H3,(H,22,23).
What are the key properties of diethyl 2-[[(3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-ylidene)amino]methylidene]propanedioate?
diethyl 2-[[(3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-ylidene)amino]methylidene]propanedioate has a molecular weight of 401.85 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-ylidene)amino]methylidene]propanedioate is sourced from PubChem (CID 135747182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).