7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8,9-dihydropyrazino[2,1-g][1,7]naphthyridine-6,11-dione

C27H19F6N3O2 — CID 11800372

IUPAC7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8,9-dihydropyrazino[2,1-g][1,7]naphthyridine-6,11-dione
SMILESCc1ccc(-c2c3n(c(=O)c4ncccc24)CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
InChIInChI=1S/C27H19F6N3O2/c1-15-4-6-17(7-5-15)21-20-3-2-8-34-22(20)24(37)36-10-9-35(25(38)23(21)36)14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h2-8,11-13H,9-10,14H2,1H3
InChIKeySSWOBDWLRTXEMS-UHFFFAOYSA-N
MW531.46 g/mol
LogP6.07
Rot. Bonds3

About 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8,9-dihydropyrazino[2,1-g][1,7]naphthyridine-6,11-dione

7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8,9-dihydropyrazino[2,1-g][1,7]naphthyridine-6,11-dione (PubChem CID 11800372) has the molecular formula C27H19F6N3O2 and a molecular weight of 531.46 g/mol. Its IUPAC name is 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8,9-dihydropyrazino[2,1-g][1,7]naphthyridine-6,11-dione.

Molecular Properties

Compound Name7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8,9-dihydropyrazino[2,1-g][1,7]naphthyridine-6,11-dione
PubChem CID11800372
Molecular FormulaC27H19F6N3O2
Molecular Weight531.46 g/mol
Exact Mass531.14
IUPAC Name7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8,9-dihydropyrazino[2,1-g][1,7]naphthyridine-6,11-dione
SMILESCc1ccc(-c2c3n(c(=O)c4ncccc24)CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
InChIInChI=1S/C27H19F6N3O2/c1-15-4-6-17(7-5-15)21-20-3-2-8-34-22(20)24(37)36-10-9-35(25(38)23(21)36)14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h2-8,11-13H,9-10,14H2,1H3
InChIKeySSWOBDWLRTXEMS-UHFFFAOYSA-N
XLogP6.07
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.46
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8,9-dihydropyrazino[2,1-g][1,7]naphthyridine-6,11-dione?
The IUPAC name of 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8,9-dihydropyrazino[2,1-g][1,7]naphthyridine-6,11-dione (CID 11800372) is 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8,9-dihydropyrazino[2,1-g][1,7]naphthyridine-6,11-dione.
What is the SMILES notation for 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8,9-dihydropyrazino[2,1-g][1,7]naphthyridine-6,11-dione?
The canonical SMILES for 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8,9-dihydropyrazino[2,1-g][1,7]naphthyridine-6,11-dione is Cc1ccc(-c2c3n(c(=O)c4ncccc24)CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1.
What is the InChIKey of 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8,9-dihydropyrazino[2,1-g][1,7]naphthyridine-6,11-dione?
The InChIKey is SSWOBDWLRTXEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6N3O2/c1-15-4-6-17(7-5-15)21-20-3-2-8-34-22(20)24(37)36-10-9-35(25(38)23(21)36)14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h2-8,11-13H,9-10,14H2,1H3.
What are the key properties of 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8,9-dihydropyrazino[2,1-g][1,7]naphthyridine-6,11-dione?
7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8,9-dihydropyrazino[2,1-g][1,7]naphthyridine-6,11-dione has a molecular weight of 531.46 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8,9-dihydropyrazino[2,1-g][1,7]naphthyridine-6,11-dione is sourced from PubChem (CID 11800372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).