7-chloro-N-[(E)-(3-fluoro-4-imidazol-1-ylphenyl)methylideneamino]quinolin-4-amine;hydrochloride

C19H14Cl2FN5 — CID 172537212

IUPAC7-chloro-N-[(E)-(3-fluoro-4-imidazol-1-ylphenyl)methylideneamino]quinolin-4-amine;hydrochloride
SMILESCl.Fc1cc(/C=N/Nc2ccnc3cc(Cl)ccc23)ccc1-n1ccnc1
InChIInChI=1S/C19H13ClFN5.ClH/c20-14-2-3-15-17(5-6-23-18(15)10-14)25-24-11-13-1-4-19(16(21)9-13)26-8-7-22-12-26;/h1-12H,(H,23,25);1H/b24-11+;
InChIKeyKLRHRYNQLDKOOE-IQIGYLCLSA-N
MW402.26 g/mol
LogP5.08
Rot. Bonds4

About 7-chloro-N-[(E)-(3-fluoro-4-imidazol-1-ylphenyl)methylideneamino]quinolin-4-amine;hydrochloride

7-chloro-N-[(E)-(3-fluoro-4-imidazol-1-ylphenyl)methylideneamino]quinolin-4-amine;hydrochloride (PubChem CID 172537212) has the molecular formula C19H14Cl2FN5 and a molecular weight of 402.26 g/mol. Its IUPAC name is 7-chloro-N-[(E)-(3-fluoro-4-imidazol-1-ylphenyl)methylideneamino]quinolin-4-amine;hydrochloride.

Molecular Properties

Compound Name7-chloro-N-[(E)-(3-fluoro-4-imidazol-1-ylphenyl)methylideneamino]quinolin-4-amine;hydrochloride
PubChem CID172537212
Molecular FormulaC19H14Cl2FN5
Molecular Weight402.26 g/mol
Exact Mass401.06
IUPAC Name7-chloro-N-[(E)-(3-fluoro-4-imidazol-1-ylphenyl)methylideneamino]quinolin-4-amine;hydrochloride
SMILESCl.Fc1cc(/C=N/Nc2ccnc3cc(Cl)ccc23)ccc1-n1ccnc1
InChIInChI=1S/C19H13ClFN5.ClH/c20-14-2-3-15-17(5-6-23-18(15)10-14)25-24-11-13-1-4-19(16(21)9-13)26-8-7-22-12-26;/h1-12H,(H,23,25);1H/b24-11+;
InChIKeyKLRHRYNQLDKOOE-IQIGYLCLSA-N
XLogP5.08
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.26
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(E)-(3-fluoro-4-imidazol-1-ylphenyl)methylideneamino]quinolin-4-amine;hydrochloride?
The IUPAC name of 7-chloro-N-[(E)-(3-fluoro-4-imidazol-1-ylphenyl)methylideneamino]quinolin-4-amine;hydrochloride (CID 172537212) is 7-chloro-N-[(E)-(3-fluoro-4-imidazol-1-ylphenyl)methylideneamino]quinolin-4-amine;hydrochloride.
What is the SMILES notation for 7-chloro-N-[(E)-(3-fluoro-4-imidazol-1-ylphenyl)methylideneamino]quinolin-4-amine;hydrochloride?
The canonical SMILES for 7-chloro-N-[(E)-(3-fluoro-4-imidazol-1-ylphenyl)methylideneamino]quinolin-4-amine;hydrochloride is Cl.Fc1cc(/C=N/Nc2ccnc3cc(Cl)ccc23)ccc1-n1ccnc1.
What is the InChIKey of 7-chloro-N-[(E)-(3-fluoro-4-imidazol-1-ylphenyl)methylideneamino]quinolin-4-amine;hydrochloride?
The InChIKey is KLRHRYNQLDKOOE-IQIGYLCLSA-N. The full InChI is InChI=1S/C19H13ClFN5.ClH/c20-14-2-3-15-17(5-6-23-18(15)10-14)25-24-11-13-1-4-19(16(21)9-13)26-8-7-22-12-26;/h1-12H,(H,23,25);1H/b24-11+;.
What are the key properties of 7-chloro-N-[(E)-(3-fluoro-4-imidazol-1-ylphenyl)methylideneamino]quinolin-4-amine;hydrochloride?
7-chloro-N-[(E)-(3-fluoro-4-imidazol-1-ylphenyl)methylideneamino]quinolin-4-amine;hydrochloride has a molecular weight of 402.26 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(E)-(3-fluoro-4-imidazol-1-ylphenyl)methylideneamino]quinolin-4-amine;hydrochloride is sourced from PubChem (CID 172537212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).