4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroisoquinoline-3,8-dione

C29H30FN3O3 — CID 53101762

IUPAC4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroisoquinoline-3,8-dione
SMILESCc1ccc(-n2cc3c(c(C(=O)N4CCN(c5ccc(F)cc5)CC4)c2=O)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C29H30FN3O3/c1-19-4-8-22(9-5-19)33-18-24-23(16-29(2,3)17-25(24)34)26(28(33)36)27(35)32-14-12-31(13-15-32)21-10-6-20(30)7-11-21/h4-11,18H,12-17H2,1-3H3
InChIKeyDEHZYQNCNUTSHG-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.40
Rot. Bonds3

About 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroisoquinoline-3,8-dione

4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroisoquinoline-3,8-dione (PubChem CID 53101762) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroisoquinoline-3,8-dione.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroisoquinoline-3,8-dione
PubChem CID53101762
Molecular FormulaC29H30FN3O3
Molecular Weight487.58 g/mol
Exact Mass487.23
IUPAC Name4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroisoquinoline-3,8-dione
SMILESCc1ccc(-n2cc3c(c(C(=O)N4CCN(c5ccc(F)cc5)CC4)c2=O)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C29H30FN3O3/c1-19-4-8-22(9-5-19)33-18-24-23(16-29(2,3)17-25(24)34)26(28(33)36)27(35)32-14-12-31(13-15-32)21-10-6-20(30)7-11-21/h4-11,18H,12-17H2,1-3H3
InChIKeyDEHZYQNCNUTSHG-UHFFFAOYSA-N
XLogP4.40
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroisoquinoline-3,8-dione with MolForge

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Related Compounds

6,6-dimethyl-4-(morpholine-4-carbonyl)-2-phenyl-5,7-dihydroisoquinoline-3,8-dione
CID 53101868
2-(4-fluorophenyl)-6,6-dimethyl-N-(3-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101717
N-(2-fluorophenyl)-2-(4-fluorophenyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101625
N-(2-chlorophenyl)-2-(4-fluorophenyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101694
2-(4-fluorophenyl)-N-(3-methoxypropyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101644
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101742
(3,5-dimethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 912606
(3,4-dimethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 669359
2-(4-fluorophenyl)-3,8-dioxo-6,7-dihydro-5H-isoquinoline-4-carboxylic acid
CID 50742384
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-methylbenzoyl)piperidin-4-yl]methanone
CID 126023047
5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyridin-2-one
CID 91955023
1-(4-fluorophenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyridin-2-one
CID 91955128

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroisoquinoline-3,8-dione?
The IUPAC name of 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroisoquinoline-3,8-dione (CID 53101762) is 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroisoquinoline-3,8-dione.
What is the SMILES notation for 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroisoquinoline-3,8-dione?
The canonical SMILES for 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroisoquinoline-3,8-dione is Cc1ccc(-n2cc3c(c(C(=O)N4CCN(c5ccc(F)cc5)CC4)c2=O)CC(C)(C)CC3=O)cc1.
What is the InChIKey of 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroisoquinoline-3,8-dione?
The InChIKey is DEHZYQNCNUTSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-19-4-8-22(9-5-19)33-18-24-23(16-29(2,3)17-25(24)34)26(28(33)36)27(35)32-14-12-31(13-15-32)21-10-6-20(30)7-11-21/h4-11,18H,12-17H2,1-3H3.
What are the key properties of 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroisoquinoline-3,8-dione?
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroisoquinoline-3,8-dione has a molecular weight of 487.58 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroisoquinoline-3,8-dione is sourced from PubChem (CID 53101762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).