4-[(2S,5R)-4-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

C25H28FN5O2 — CID 146879501

IUPAC4-[(2S,5R)-4-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
SMILES[C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(C)c3cccc(OC)c3F)C[C@@H]1C)cc(=O)n2C
InChIInChI=1S/C25H28FN5O2/c1-15-14-31(20-12-23(32)29(5)19-10-11-22(27-4)28-25(19)20)16(2)13-30(15)17(3)18-8-7-9-21(33-6)24(18)26/h7-12,15-17H,13-14H2,1-3,5-6H3/t15-,16+,17?/m1/s1
InChIKeySRNVJGJSUGJLEF-GARXDOFDSA-N
MW449.53 g/mol
LogP4.29
Rot. Bonds4

About 4-[(2S,5R)-4-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

4-[(2S,5R)-4-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (PubChem CID 146879501) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name4-[(2S,5R)-4-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
PubChem CID146879501
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name4-[(2S,5R)-4-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
SMILES[C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(C)c3cccc(OC)c3F)C[C@@H]1C)cc(=O)n2C
InChIInChI=1S/C25H28FN5O2/c1-15-14-31(20-12-23(32)29(5)19-10-11-22(27-4)28-25(19)20)16(2)13-30(15)17(3)18-8-7-9-21(33-6)24(18)26/h7-12,15-17H,13-14H2,1-3,5-6H3/t15-,16+,17?/m1/s1
InChIKeySRNVJGJSUGJLEF-GARXDOFDSA-N
XLogP4.29
TPSA54.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

6-isocyano-4-[(2S,5R)-4-[1-[4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-1,5-naphthyridin-2-one
CID 153472330
4-[(2S,5R)-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 152783751
4-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 165381288
4-[(2S,5R)-4-[(4-fluorophenyl)-(6-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 153115363
8-[(2S,5R)-4-[1-(2,5-difluoro-4-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466735
4-[(2S)-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 148967601
4-[(2S,5R)-4-[(4-fluorophenyl)-pyrazin-2-ylmethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 153472541
4-[(2S,5R)-4-[(4-fluorophenyl)-(4-morpholin-4-ylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 147261215
4-[(2S,5R)-4-[(4-fluorophenyl)-(5-methyl-1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 153269887
4-[(2S,5R)-2,5-dimethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
CID 156628105
4-[(2S,5R)-4-[(4-fluoro-2-pyridinyl)-(4-methylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 153472552
4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-methoxy-1-methyl-1,5-naphthyridin-2-one
CID 146466182

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-4-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The IUPAC name of 4-[(2S,5R)-4-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (CID 146879501) is 4-[(2S,5R)-4-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.
What is the SMILES notation for 4-[(2S,5R)-4-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The canonical SMILES for 4-[(2S,5R)-4-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(C)c3cccc(OC)c3F)C[C@@H]1C)cc(=O)n2C.
What is the InChIKey of 4-[(2S,5R)-4-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The InChIKey is SRNVJGJSUGJLEF-GARXDOFDSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-15-14-31(20-12-23(32)29(5)19-10-11-22(27-4)28-25(19)20)16(2)13-30(15)17(3)18-8-7-9-21(33-6)24(18)26/h7-12,15-17H,13-14H2,1-3,5-6H3/t15-,16+,17?/m1/s1.
What are the key properties of 4-[(2S,5R)-4-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
4-[(2S,5R)-4-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 449.53 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R)-4-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 146879501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).