(3R,4R)-4-(4-ethylpiperazine-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one

C25H30FN3O4 — CID 92654173

IUPAC(3R,4R)-4-(4-ethylpiperazine-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCCN1CCN(C(=O)[C@@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@H]2c2ccccc2F)CC1
InChIInChI=1S/C25H30FN3O4/c1-5-28-10-12-29(13-11-28)25(31)22-17-14-20(32-3)21(33-4)15-18(17)24(30)27(2)23(22)16-8-6-7-9-19(16)26/h6-9,14-15,22-23H,5,10-13H2,1-4H3/t22-,23+/m1/s1
InChIKeySZEOCXLXDGYTRA-PKTZIBPZSA-N
MW455.53 g/mol
LogP2.92
Rot. Bonds5

About (3R,4R)-4-(4-ethylpiperazine-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one

(3R,4R)-4-(4-ethylpiperazine-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 92654173) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is (3R,4R)-4-(4-ethylpiperazine-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3R,4R)-4-(4-ethylpiperazine-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID92654173
Molecular FormulaC25H30FN3O4
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Name(3R,4R)-4-(4-ethylpiperazine-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCCN1CCN(C(=O)[C@@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@H]2c2ccccc2F)CC1
InChIInChI=1S/C25H30FN3O4/c1-5-28-10-12-29(13-11-28)25(31)22-17-14-20(32-3)21(33-4)15-18(17)24(30)27(2)23(22)16-8-6-7-9-19(16)26/h6-9,14-15,22-23H,5,10-13H2,1-4H3/t22-,23+/m1/s1
InChIKeySZEOCXLXDGYTRA-PKTZIBPZSA-N
XLogP2.92
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azepane-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one
CID 22422359
(3R,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 92854040
(3S,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 92854038
3-(2-fluorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one
CID 15993838
(3R,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92654177
(3R,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 98183949
(3S,4R)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 92653902
6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 4220985
(3R,4R)-N-(3-chloro-4-fluorophenyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92654140
6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 3242179
4-(azepane-1-carbonyl)-6,7-dimethoxy-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22422331
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22422332

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(4-ethylpiperazine-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3R,4R)-4-(4-ethylpiperazine-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one (CID 92654173) is (3R,4R)-4-(4-ethylpiperazine-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3R,4R)-4-(4-ethylpiperazine-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3R,4R)-4-(4-ethylpiperazine-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one is CCN1CCN(C(=O)[C@@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@H]2c2ccccc2F)CC1.
What is the InChIKey of (3R,4R)-4-(4-ethylpiperazine-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is SZEOCXLXDGYTRA-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H30FN3O4/c1-5-28-10-12-29(13-11-28)25(31)22-17-14-20(32-3)21(33-4)15-18(17)24(30)27(2)23(22)16-8-6-7-9-19(16)26/h6-9,14-15,22-23H,5,10-13H2,1-4H3/t22-,23+/m1/s1.
What are the key properties of (3R,4R)-4-(4-ethylpiperazine-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one?
(3R,4R)-4-(4-ethylpiperazine-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 455.53 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(4-ethylpiperazine-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 92654173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).