(6E)-6-[(2,3-dichlorophenyl)methylidene]-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazoline-3-carboxylic acid

C21H16Cl2N2O3 — CID 6236333

IUPAC(6E)-6-[(2,3-dichlorophenyl)methylidene]-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazoline-3-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1cccc(Cl)c1Cl)CCCC3
InChIInChI=1S/C21H16Cl2N2O3/c22-16-6-3-5-12(18(16)23)10-13-4-1-2-9-25-19(13)24-17-11-14(21(27)28)7-8-15(17)20(25)26/h3,5-8,10-11H,1-2,4,9H2,(H,27,28)/b13-10+
InChIKeyZLSWWDHRNQBKEZ-JLHYYAGUSA-N
MW415.28 g/mol
LogP5.13
Rot. Bonds2

About (6E)-6-[(2,3-dichlorophenyl)methylidene]-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazoline-3-carboxylic acid

(6E)-6-[(2,3-dichlorophenyl)methylidene]-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazoline-3-carboxylic acid (PubChem CID 6236333) has the molecular formula C21H16Cl2N2O3 and a molecular weight of 415.28 g/mol. Its IUPAC name is (6E)-6-[(2,3-dichlorophenyl)methylidene]-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazoline-3-carboxylic acid.

Molecular Properties

Compound Name(6E)-6-[(2,3-dichlorophenyl)methylidene]-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazoline-3-carboxylic acid
PubChem CID6236333
Molecular FormulaC21H16Cl2N2O3
Molecular Weight415.28 g/mol
Exact Mass414.05
IUPAC Name(6E)-6-[(2,3-dichlorophenyl)methylidene]-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazoline-3-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1cccc(Cl)c1Cl)CCCC3
InChIInChI=1S/C21H16Cl2N2O3/c22-16-6-3-5-12(18(16)23)10-13-4-1-2-9-25-19(13)24-17-11-14(21(27)28)7-8-15(17)20(25)26/h3,5-8,10-11H,1-2,4,9H2,(H,27,28)/b13-10+
InChIKeyZLSWWDHRNQBKEZ-JLHYYAGUSA-N
XLogP5.13
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.28
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-[(2,3-dichlorophenyl)methylidene]-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazoline-3-carboxylic acid?
The IUPAC name of (6E)-6-[(2,3-dichlorophenyl)methylidene]-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazoline-3-carboxylic acid (CID 6236333) is (6E)-6-[(2,3-dichlorophenyl)methylidene]-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazoline-3-carboxylic acid.
What is the SMILES notation for (6E)-6-[(2,3-dichlorophenyl)methylidene]-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazoline-3-carboxylic acid?
The canonical SMILES for (6E)-6-[(2,3-dichlorophenyl)methylidene]-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazoline-3-carboxylic acid is O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1cccc(Cl)c1Cl)CCCC3.
What is the InChIKey of (6E)-6-[(2,3-dichlorophenyl)methylidene]-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazoline-3-carboxylic acid?
The InChIKey is ZLSWWDHRNQBKEZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H16Cl2N2O3/c22-16-6-3-5-12(18(16)23)10-13-4-1-2-9-25-19(13)24-17-11-14(21(27)28)7-8-15(17)20(25)26/h3,5-8,10-11H,1-2,4,9H2,(H,27,28)/b13-10+.
What are the key properties of (6E)-6-[(2,3-dichlorophenyl)methylidene]-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazoline-3-carboxylic acid?
(6E)-6-[(2,3-dichlorophenyl)methylidene]-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazoline-3-carboxylic acid has a molecular weight of 415.28 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[(2,3-dichlorophenyl)methylidene]-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazoline-3-carboxylic acid is sourced from PubChem (CID 6236333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).