2-[(Z)-1-(4-fluoro-1-phenylisoquinolin-7-yl)prop-1-enyl]guanidine

C19H17FN4 — CID 70791846

IUPAC2-[(Z)-1-(4-fluoro-1-phenylisoquinolin-7-yl)prop-1-enyl]guanidine
SMILESC/C=C(\N=C(N)N)c1ccc2c(F)cnc(-c3ccccc3)c2c1
InChIInChI=1S/C19H17FN4/c1-2-17(24-19(21)22)13-8-9-14-15(10-13)18(23-11-16(14)20)12-6-4-3-5-7-12/h2-11H,1H3,(H4,21,22,24)/b17-2-
InChIKeyOTACNYZDEHXJNJ-LILWFEGDSA-N
MW320.37 g/mol
LogP3.68
Rot. Bonds3

About 2-[(Z)-1-(4-fluoro-1-phenylisoquinolin-7-yl)prop-1-enyl]guanidine

2-[(Z)-1-(4-fluoro-1-phenylisoquinolin-7-yl)prop-1-enyl]guanidine (PubChem CID 70791846) has the molecular formula C19H17FN4 and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[(Z)-1-(4-fluoro-1-phenylisoquinolin-7-yl)prop-1-enyl]guanidine.

Molecular Properties

Compound Name2-[(Z)-1-(4-fluoro-1-phenylisoquinolin-7-yl)prop-1-enyl]guanidine
PubChem CID70791846
Molecular FormulaC19H17FN4
Molecular Weight320.37 g/mol
Exact Mass320.14
IUPAC Name2-[(Z)-1-(4-fluoro-1-phenylisoquinolin-7-yl)prop-1-enyl]guanidine
SMILESC/C=C(\N=C(N)N)c1ccc2c(F)cnc(-c3ccccc3)c2c1
InChIInChI=1S/C19H17FN4/c1-2-17(24-19(21)22)13-8-9-14-15(10-13)18(23-11-16(14)20)12-6-4-3-5-7-12/h2-11H,1H3,(H4,21,22,24)/b17-2-
InChIKeyOTACNYZDEHXJNJ-LILWFEGDSA-N
XLogP3.68
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(4-fluoro-1-phenylisoquinolin-7-yl)prop-1-enyl]guanidine?
The IUPAC name of 2-[(Z)-1-(4-fluoro-1-phenylisoquinolin-7-yl)prop-1-enyl]guanidine (CID 70791846) is 2-[(Z)-1-(4-fluoro-1-phenylisoquinolin-7-yl)prop-1-enyl]guanidine.
What is the SMILES notation for 2-[(Z)-1-(4-fluoro-1-phenylisoquinolin-7-yl)prop-1-enyl]guanidine?
The canonical SMILES for 2-[(Z)-1-(4-fluoro-1-phenylisoquinolin-7-yl)prop-1-enyl]guanidine is C/C=C(\N=C(N)N)c1ccc2c(F)cnc(-c3ccccc3)c2c1.
What is the InChIKey of 2-[(Z)-1-(4-fluoro-1-phenylisoquinolin-7-yl)prop-1-enyl]guanidine?
The InChIKey is OTACNYZDEHXJNJ-LILWFEGDSA-N. The full InChI is InChI=1S/C19H17FN4/c1-2-17(24-19(21)22)13-8-9-14-15(10-13)18(23-11-16(14)20)12-6-4-3-5-7-12/h2-11H,1H3,(H4,21,22,24)/b17-2-.
What are the key properties of 2-[(Z)-1-(4-fluoro-1-phenylisoquinolin-7-yl)prop-1-enyl]guanidine?
2-[(Z)-1-(4-fluoro-1-phenylisoquinolin-7-yl)prop-1-enyl]guanidine has a molecular weight of 320.37 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(4-fluoro-1-phenylisoquinolin-7-yl)prop-1-enyl]guanidine is sourced from PubChem (CID 70791846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).