N-(3-chlorophenyl)-2-(4-fluorophenyl)-N,6,6-trimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide

C25H22ClFN2O3 — CID 53101660

IUPACN-(3-chlorophenyl)-2-(4-fluorophenyl)-N,6,6-trimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
SMILESCN(C(=O)c1c2c(cn(-c3ccc(F)cc3)c1=O)C(=O)CC(C)(C)C2)c1cccc(Cl)c1
InChIInChI=1S/C25H22ClFN2O3/c1-25(2)12-19-20(21(30)13-25)14-29(17-9-7-16(27)8-10-17)24(32)22(19)23(31)28(3)18-6-4-5-15(26)11-18/h4-11,14H,12-13H2,1-3H3
InChIKeyTVEXCQHQEICKEM-UHFFFAOYSA-N
MW452.91 g/mol
LogP5.06
Rot. Bonds3

About N-(3-chlorophenyl)-2-(4-fluorophenyl)-N,6,6-trimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide

N-(3-chlorophenyl)-2-(4-fluorophenyl)-N,6,6-trimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide (PubChem CID 53101660) has the molecular formula C25H22ClFN2O3 and a molecular weight of 452.91 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-(4-fluorophenyl)-N,6,6-trimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-(4-fluorophenyl)-N,6,6-trimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
PubChem CID53101660
Molecular FormulaC25H22ClFN2O3
Molecular Weight452.91 g/mol
Exact Mass452.13
IUPAC NameN-(3-chlorophenyl)-2-(4-fluorophenyl)-N,6,6-trimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
SMILESCN(C(=O)c1c2c(cn(-c3ccc(F)cc3)c1=O)C(=O)CC(C)(C)C2)c1cccc(Cl)c1
InChIInChI=1S/C25H22ClFN2O3/c1-25(2)12-19-20(21(30)13-25)14-29(17-9-7-16(27)8-10-17)24(32)22(19)23(31)28(3)18-6-4-5-15(26)11-18/h4-11,14H,12-13H2,1-3H3
InChIKeyTVEXCQHQEICKEM-UHFFFAOYSA-N
XLogP5.06
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.91
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-(4-fluorophenyl)-N,6,6-trimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-2-(4-fluorophenyl)-N,6,6-trimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide (CID 53101660) is N-(3-chlorophenyl)-2-(4-fluorophenyl)-N,6,6-trimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-(4-fluorophenyl)-N,6,6-trimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-2-(4-fluorophenyl)-N,6,6-trimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide is CN(C(=O)c1c2c(cn(-c3ccc(F)cc3)c1=O)C(=O)CC(C)(C)C2)c1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-(4-fluorophenyl)-N,6,6-trimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The InChIKey is TVEXCQHQEICKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O3/c1-25(2)12-19-20(21(30)13-25)14-29(17-9-7-16(27)8-10-17)24(32)22(19)23(31)28(3)18-6-4-5-15(26)11-18/h4-11,14H,12-13H2,1-3H3.
What are the key properties of N-(3-chlorophenyl)-2-(4-fluorophenyl)-N,6,6-trimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
N-(3-chlorophenyl)-2-(4-fluorophenyl)-N,6,6-trimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide has a molecular weight of 452.91 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-(4-fluorophenyl)-N,6,6-trimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 53101660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).