3-(2-fluorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one

C29H29F2N3O4 — CID 15993838

IUPAC3-(2-fluorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(cc1OC)C(C(=O)N1CCN(c3ccc(F)cc3)CC1)C(c1ccccc1F)N(C)C2=O
InChIInChI=1S/C29H29F2N3O4/c1-32-27(20-6-4-5-7-23(20)31)26(21-16-24(37-2)25(38-3)17-22(21)28(32)35)29(36)34-14-12-33(13-15-34)19-10-8-18(30)9-11-19/h4-11,16-17,26-27H,12-15H2,1-3H3
InChIKeyOONVXYPPIYUJNB-UHFFFAOYSA-N
MW521.56 g/mol
LogP4.24
Rot. Bonds5

About 3-(2-fluorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one

3-(2-fluorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 15993838) has the molecular formula C29H29F2N3O4 and a molecular weight of 521.56 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID15993838
Molecular FormulaC29H29F2N3O4
Molecular Weight521.56 g/mol
Exact Mass521.21
IUPAC Name3-(2-fluorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(cc1OC)C(C(=O)N1CCN(c3ccc(F)cc3)CC1)C(c1ccccc1F)N(C)C2=O
InChIInChI=1S/C29H29F2N3O4/c1-32-27(20-6-4-5-7-23(20)31)26(21-16-24(37-2)25(38-3)17-22(21)28(32)35)29(36)34-14-12-33(13-15-34)19-10-8-18(30)9-11-19/h4-11,16-17,26-27H,12-15H2,1-3H3
InChIKeyOONVXYPPIYUJNB-UHFFFAOYSA-N
XLogP4.24
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.56
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 3-(2-fluorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one (CID 15993838) is 3-(2-fluorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 3-(2-fluorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 3-(2-fluorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one is COc1cc2c(cc1OC)C(C(=O)N1CCN(c3ccc(F)cc3)CC1)C(c1ccccc1F)N(C)C2=O.
What is the InChIKey of 3-(2-fluorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is OONVXYPPIYUJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O4/c1-32-27(20-6-4-5-7-23(20)31)26(21-16-24(37-2)25(38-3)17-22(21)28(32)35)29(36)34-14-12-33(13-15-34)19-10-8-18(30)9-11-19/h4-11,16-17,26-27H,12-15H2,1-3H3.
What are the key properties of 3-(2-fluorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one?
3-(2-fluorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 521.56 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 15993838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).