N-(6-fluoro-3,4-dihydroisoquinolin-2-ium-2-yl)benzamide

C16H14FN2O+ — CID 72711757

IUPACN-(6-fluoro-3,4-dihydroisoquinolin-2-ium-2-yl)benzamide
SMILESO=C(N[N+]1=Cc2ccc(F)cc2CC1)c1ccccc1
InChIInChI=1S/C16H13FN2O/c17-15-7-6-14-11-19(9-8-13(14)10-15)18-16(20)12-4-2-1-3-5-12/h1-7,10-11H,8-9H2/p+1
InChIKeyUQTBDUJYKNDCMH-UHFFFAOYSA-O
MW269.30 g/mol
LogP2.16
Rot. Bonds2

About N-(6-fluoro-3,4-dihydroisoquinolin-2-ium-2-yl)benzamide

N-(6-fluoro-3,4-dihydroisoquinolin-2-ium-2-yl)benzamide (PubChem CID 72711757) has the molecular formula C16H14FN2O+ and a molecular weight of 269.30 g/mol. Its IUPAC name is N-(6-fluoro-3,4-dihydroisoquinolin-2-ium-2-yl)benzamide.

Molecular Properties

Compound NameN-(6-fluoro-3,4-dihydroisoquinolin-2-ium-2-yl)benzamide
PubChem CID72711757
Molecular FormulaC16H14FN2O+
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC NameN-(6-fluoro-3,4-dihydroisoquinolin-2-ium-2-yl)benzamide
SMILESO=C(N[N+]1=Cc2ccc(F)cc2CC1)c1ccccc1
InChIInChI=1S/C16H13FN2O/c17-15-7-6-14-11-19(9-8-13(14)10-15)18-16(20)12-4-2-1-3-5-12/h1-7,10-11H,8-9H2/p+1
InChIKeyUQTBDUJYKNDCMH-UHFFFAOYSA-O
XLogP2.16
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3,4-dihydroisoquinolin-2-ium-2-yl)benzamide?
The IUPAC name of N-(6-fluoro-3,4-dihydroisoquinolin-2-ium-2-yl)benzamide (CID 72711757) is N-(6-fluoro-3,4-dihydroisoquinolin-2-ium-2-yl)benzamide.
What is the SMILES notation for N-(6-fluoro-3,4-dihydroisoquinolin-2-ium-2-yl)benzamide?
The canonical SMILES for N-(6-fluoro-3,4-dihydroisoquinolin-2-ium-2-yl)benzamide is O=C(N[N+]1=Cc2ccc(F)cc2CC1)c1ccccc1.
What is the InChIKey of N-(6-fluoro-3,4-dihydroisoquinolin-2-ium-2-yl)benzamide?
The InChIKey is UQTBDUJYKNDCMH-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13FN2O/c17-15-7-6-14-11-19(9-8-13(14)10-15)18-16(20)12-4-2-1-3-5-12/h1-7,10-11H,8-9H2/p+1.
What are the key properties of N-(6-fluoro-3,4-dihydroisoquinolin-2-ium-2-yl)benzamide?
N-(6-fluoro-3,4-dihydroisoquinolin-2-ium-2-yl)benzamide has a molecular weight of 269.30 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3,4-dihydroisoquinolin-2-ium-2-yl)benzamide is sourced from PubChem (CID 72711757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).