3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one

C25H24F6N2O5 — CID 87988911

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(cc1OC)C(C(=O)N1CCOCC1)C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C2=O
InChIInChI=1S/C25H24F6N2O5/c1-32-21(13-8-14(24(26,27)28)10-15(9-13)25(29,30)31)20(23(35)33-4-6-38-7-5-33)16-11-18(36-2)19(37-3)12-17(16)22(32)34/h8-12,20-21H,4-7H2,1-3H3
InChIKeyXNHGHQMXKBMQJD-UHFFFAOYSA-N
MW546.46 g/mol
LogP4.51
Rot. Bonds4

About 3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one

3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 87988911) has the molecular formula C25H24F6N2O5 and a molecular weight of 546.46 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one
PubChem CID87988911
Molecular FormulaC25H24F6N2O5
Molecular Weight546.46 g/mol
Exact Mass546.16
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(cc1OC)C(C(=O)N1CCOCC1)C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C2=O
InChIInChI=1S/C25H24F6N2O5/c1-32-21(13-8-14(24(26,27)28)10-15(9-13)25(29,30)31)20(23(35)33-4-6-38-7-5-33)16-11-18(36-2)19(37-3)12-17(16)22(32)34/h8-12,20-21H,4-7H2,1-3H3
InChIKeyXNHGHQMXKBMQJD-UHFFFAOYSA-N
XLogP4.51
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.46
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 92654891
6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 15996662
6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 3242179
6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 4220985
(3S,4R)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 92653902
1-[3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxamide
CID 4159047
(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-[(3R)-3-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 92653913
4-(azepane-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one
CID 22422359
(3R,4S)-4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one
CID 129419613
3-(2-fluorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one
CID 15993838
6,7-dimethoxy-2-methyl-4-(3-methylpiperidine-1-carbonyl)-3-pyridin-3-yl-3,4-dihydroisoquinolin-1-one
CID 15999569

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one (CID 87988911) is 3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one is COc1cc2c(cc1OC)C(C(=O)N1CCOCC1)C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C2=O.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is XNHGHQMXKBMQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6N2O5/c1-32-21(13-8-14(24(26,27)28)10-15(9-13)25(29,30)31)20(23(35)33-4-6-38-7-5-33)16-11-18(36-2)19(37-3)12-17(16)22(32)34/h8-12,20-21H,4-7H2,1-3H3.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one?
3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 546.46 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 87988911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).