2-[(4-fluorophenyl)methyl]-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile

C23H19FN2O2 — CID 142397917

IUPAC2-[(4-fluorophenyl)methyl]-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile
SMILESN#CC1=CC2(c3ccccc3)C(=O)N(Cc3ccc(F)cc3)CCC2CC1=O
InChIInChI=1S/C23H19FN2O2/c24-20-8-6-16(7-9-20)15-26-11-10-19-12-21(27)17(14-25)13-23(19,22(26)28)18-4-2-1-3-5-18/h1-9,13,19H,10-12,15H2
InChIKeyMVIXFLIMDJMOAN-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.53
Rot. Bonds3

About 2-[(4-fluorophenyl)methyl]-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile

2-[(4-fluorophenyl)methyl]-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile (PubChem CID 142397917) has the molecular formula C23H19FN2O2 and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile
PubChem CID142397917
Molecular FormulaC23H19FN2O2
Molecular Weight374.42 g/mol
Exact Mass374.14
IUPAC Name2-[(4-fluorophenyl)methyl]-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile
SMILESN#CC1=CC2(c3ccccc3)C(=O)N(Cc3ccc(F)cc3)CCC2CC1=O
InChIInChI=1S/C23H19FN2O2/c24-20-8-6-16(7-9-20)15-26-11-10-19-12-21(27)17(14-25)13-23(19,22(26)28)18-4-2-1-3-5-18/h1-9,13,19H,10-12,15H2
InChIKeyMVIXFLIMDJMOAN-UHFFFAOYSA-N
XLogP3.53
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile (CID 142397917) is 2-[(4-fluorophenyl)methyl]-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile is N#CC1=CC2(c3ccccc3)C(=O)N(Cc3ccc(F)cc3)CCC2CC1=O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile?
The InChIKey is MVIXFLIMDJMOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O2/c24-20-8-6-16(7-9-20)15-26-11-10-19-12-21(27)17(14-25)13-23(19,22(26)28)18-4-2-1-3-5-18/h1-9,13,19H,10-12,15H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile?
2-[(4-fluorophenyl)methyl]-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile has a molecular weight of 374.42 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile is sourced from PubChem (CID 142397917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).