4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-methoxy-1-methyl-1,5-naphthyridin-2-one

C29H30F2N4O2 — CID 146466182

IUPAC4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-methoxy-1-methyl-1,5-naphthyridin-2-one
SMILESCOc1ccc2c(n1)c(N1C[C@@H](C)N(C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@@H]1C)cc(=O)n2C
InChIInChI=1S/C29H30F2N4O2/c1-18-17-35(29(20-5-9-22(30)10-6-20)21-7-11-23(31)12-8-21)19(2)16-34(18)25-15-27(36)33(3)24-13-14-26(37-4)32-28(24)25/h5-15,18-19,29H,16-17H2,1-4H3/t18-,19+/m0/s1
InChIKeyWFSAGSVFCWWQLX-RBUKOAKNSA-N
MW504.58 g/mol
LogP4.91
Rot. Bonds5

About 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-methoxy-1-methyl-1,5-naphthyridin-2-one

4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-methoxy-1-methyl-1,5-naphthyridin-2-one (PubChem CID 146466182) has the molecular formula C29H30F2N4O2 and a molecular weight of 504.58 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-methoxy-1-methyl-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-methoxy-1-methyl-1,5-naphthyridin-2-one
PubChem CID146466182
Molecular FormulaC29H30F2N4O2
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC Name4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-methoxy-1-methyl-1,5-naphthyridin-2-one
SMILESCOc1ccc2c(n1)c(N1C[C@@H](C)N(C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@@H]1C)cc(=O)n2C
InChIInChI=1S/C29H30F2N4O2/c1-18-17-35(29(20-5-9-22(30)10-6-20)21-7-11-23(31)12-8-21)19(2)16-34(18)25-15-27(36)33(3)24-13-14-26(37-4)32-28(24)25/h5-15,18-19,29H,16-17H2,1-4H3/t18-,19+/m0/s1
InChIKeyWFSAGSVFCWWQLX-RBUKOAKNSA-N
XLogP4.91
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-methoxy-1-methyl-1,5-naphthyridin-2-one?
The IUPAC name of 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-methoxy-1-methyl-1,5-naphthyridin-2-one (CID 146466182) is 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-methoxy-1-methyl-1,5-naphthyridin-2-one.
What is the SMILES notation for 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-methoxy-1-methyl-1,5-naphthyridin-2-one?
The canonical SMILES for 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-methoxy-1-methyl-1,5-naphthyridin-2-one is COc1ccc2c(n1)c(N1C[C@@H](C)N(C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@@H]1C)cc(=O)n2C.
What is the InChIKey of 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-methoxy-1-methyl-1,5-naphthyridin-2-one?
The InChIKey is WFSAGSVFCWWQLX-RBUKOAKNSA-N. The full InChI is InChI=1S/C29H30F2N4O2/c1-18-17-35(29(20-5-9-22(30)10-6-20)21-7-11-23(31)12-8-21)19(2)16-34(18)25-15-27(36)33(3)24-13-14-26(37-4)32-28(24)25/h5-15,18-19,29H,16-17H2,1-4H3/t18-,19+/m0/s1.
What are the key properties of 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-methoxy-1-methyl-1,5-naphthyridin-2-one?
4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-methoxy-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 504.58 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-methoxy-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 146466182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).