ethyl (2Z)-2-(7-chloro-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate

C19H19ClN2O2 — CID 135023119

IUPACethyl (2Z)-2-(7-chloro-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate
SMILESCCOC(=O)/C=C1/CC(c2ccccc2)Nc2ccc(Cl)cc2N1
InChIInChI=1S/C19H19ClN2O2/c1-2-24-19(23)12-15-11-17(13-6-4-3-5-7-13)22-16-9-8-14(20)10-18(16)21-15/h3-10,12,17,21-22H,2,11H2,1H3/b15-12-
InChIKeyNIRWDUYMWBYURZ-QINSGFPZSA-N
MW342.83 g/mol
LogP4.76
Rot. Bonds3

About ethyl (2Z)-2-(7-chloro-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate

ethyl (2Z)-2-(7-chloro-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate (PubChem CID 135023119) has the molecular formula C19H19ClN2O2 and a molecular weight of 342.83 g/mol. Its IUPAC name is ethyl (2Z)-2-(7-chloro-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(7-chloro-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate
PubChem CID135023119
Molecular FormulaC19H19ClN2O2
Molecular Weight342.83 g/mol
Exact Mass342.11
IUPAC Nameethyl (2Z)-2-(7-chloro-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate
SMILESCCOC(=O)/C=C1/CC(c2ccccc2)Nc2ccc(Cl)cc2N1
InChIInChI=1S/C19H19ClN2O2/c1-2-24-19(23)12-15-11-17(13-6-4-3-5-7-13)22-16-9-8-14(20)10-18(16)21-15/h3-10,12,17,21-22H,2,11H2,1H3/b15-12-
InChIKeyNIRWDUYMWBYURZ-QINSGFPZSA-N
XLogP4.76
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2Z)-2-(7-chloro-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2Z)-2-(7-methyl-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate
CID 102227512
ethyl 2-(3-phenylcyclobutylidene)acetate
CID 178132588
ethyl (2E)-2-(5-phenyloxolan-2-ylidene)acetate
CID 117046633
ethyl (2E)-2-[2-(4-chlorophenyl)-4-phenyl-4H-1,3-oxazol-5-ylidene]acetate
CID 134907929
ethyl (2R)-5-chloro-2,3-dihydro-1H-indole-2-carboxylate
CID 142661958
ethyl 4-(3-chlorophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3787976
ethyl (2Z)-2-(4-hydroxy-4-phenylpyrrolidin-2-ylidene)acetate
CID 11514306
3-(3-chlorophenyl)-3,4-dihydro-2H-benzo[f]quinolin-1-one
CID 45035436
ethyl (2E)-2-(7-fluoro-4H-1,4-benzoxazin-3-ylidene)acetate
CID 167249404
ethyl (E)-3-(7-chloro-2,4-dioxo-1H-quinolin-3-yl)prop-2-enoate
CID 19736666
ethyl (2Z)-2-(7-chloro-3,3-dimethyl-4H-isochromen-1-ylidene)acetate
CID 135058909
ethyl 3-(7-chloro-2,4-dioxo-1H-quinolin-3-yl)prop-2-enoate
CID 67794495

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(7-chloro-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(7-chloro-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate (CID 135023119) is ethyl (2Z)-2-(7-chloro-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(7-chloro-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(7-chloro-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate is CCOC(=O)/C=C1/CC(c2ccccc2)Nc2ccc(Cl)cc2N1.
What is the InChIKey of ethyl (2Z)-2-(7-chloro-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate?
The InChIKey is NIRWDUYMWBYURZ-QINSGFPZSA-N. The full InChI is InChI=1S/C19H19ClN2O2/c1-2-24-19(23)12-15-11-17(13-6-4-3-5-7-13)22-16-9-8-14(20)10-18(16)21-15/h3-10,12,17,21-22H,2,11H2,1H3/b15-12-.
What are the key properties of ethyl (2Z)-2-(7-chloro-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate?
ethyl (2Z)-2-(7-chloro-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate has a molecular weight of 342.83 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(7-chloro-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate is sourced from PubChem (CID 135023119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).