2-[(4Z)-4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate

C21H15ClNO6- — CID 9368148

IUPAC2-[(4Z)-4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
SMILESO=C([O-])CN1C(=O)/C(=C\c2cc(Cl)c3c(c2)OCCCO3)c2ccccc2C1=O
InChIInChI=1S/C21H16ClNO6/c22-16-9-12(10-17-19(16)29-7-3-6-28-17)8-15-13-4-1-2-5-14(13)20(26)23(21(15)27)11-18(24)25/h1-2,4-5,8-10H,3,6-7,11H2,(H,24,25)/p-1/b15-8-
InChIKeyJGFDOUHAQUDSAU-NVNXTCNLSA-M
MW412.81 g/mol
LogP1.77
Rot. Bonds3

About 2-[(4Z)-4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate

2-[(4Z)-4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate (PubChem CID 9368148) has the molecular formula C21H15ClNO6- and a molecular weight of 412.81 g/mol. Its IUPAC name is 2-[(4Z)-4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate.

Molecular Properties

Compound Name2-[(4Z)-4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
PubChem CID9368148
Molecular FormulaC21H15ClNO6-
Molecular Weight412.81 g/mol
Exact Mass412.06
IUPAC Name2-[(4Z)-4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
SMILESO=C([O-])CN1C(=O)/C(=C\c2cc(Cl)c3c(c2)OCCCO3)c2ccccc2C1=O
InChIInChI=1S/C21H16ClNO6/c22-16-9-12(10-17-19(16)29-7-3-6-28-17)8-15-13-4-1-2-5-14(13)20(26)23(21(15)27)11-18(24)25/h1-2,4-5,8-10H,3,6-7,11H2,(H,24,25)/p-1/b15-8-
InChIKeyJGFDOUHAQUDSAU-NVNXTCNLSA-M
XLogP1.77
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.81
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(4Z)-4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-1,3-dioxoisoquinolin-2-yl]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

3-[(4Z)-4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 9041682
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]indene-1,3-dione
CID 9353065
2-[(4Z)-4-[(2,6-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367773
2-(1,3-dioxoisoindol-2-yl)ethyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8654630
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8820232
2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367660
2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione
CID 7922038
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16603256
2-[(4Z)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367852
2-[(4Z)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367634
phenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 9192009
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyanoprop-2-enoate
CID 9353089

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate?
The IUPAC name of 2-[(4Z)-4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate (CID 9368148) is 2-[(4Z)-4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate.
What is the SMILES notation for 2-[(4Z)-4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate?
The canonical SMILES for 2-[(4Z)-4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate is O=C([O-])CN1C(=O)/C(=C\c2cc(Cl)c3c(c2)OCCCO3)c2ccccc2C1=O.
What is the InChIKey of 2-[(4Z)-4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate?
The InChIKey is JGFDOUHAQUDSAU-NVNXTCNLSA-M. The full InChI is InChI=1S/C21H16ClNO6/c22-16-9-12(10-17-19(16)29-7-3-6-28-17)8-15-13-4-1-2-5-14(13)20(26)23(21(15)27)11-18(24)25/h1-2,4-5,8-10H,3,6-7,11H2,(H,24,25)/p-1/b15-8-.
What are the key properties of 2-[(4Z)-4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate?
2-[(4Z)-4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate has a molecular weight of 412.81 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate is sourced from PubChem (CID 9368148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).