1-butyl-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile

C31H32FN5O2 — CID 170173342

IUPAC1-butyl-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCCCCn1c(=O)c(C#N)c(N2CCN(C(c3ccc(F)cc3)c3ccccc3OC)CC2)c2ncccc21
InChIInChI=1S/C31H32FN5O2/c1-3-4-16-37-26-9-7-15-34-28(26)30(25(21-33)31(37)38)36-19-17-35(18-20-36)29(22-11-13-23(32)14-12-22)24-8-5-6-10-27(24)39-2/h5-15,29H,3-4,16-20H2,1-2H3
InChIKeyXNRULNCZPKQBIV-UHFFFAOYSA-N
MW525.63 g/mol
LogP5.13
Rot. Bonds8

About 1-butyl-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile

1-butyl-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 170173342) has the molecular formula C31H32FN5O2 and a molecular weight of 525.63 g/mol. Its IUPAC name is 1-butyl-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile
PubChem CID170173342
Molecular FormulaC31H32FN5O2
Molecular Weight525.63 g/mol
Exact Mass525.25
IUPAC Name1-butyl-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCCCCn1c(=O)c(C#N)c(N2CCN(C(c3ccc(F)cc3)c3ccccc3OC)CC2)c2ncccc21
InChIInChI=1S/C31H32FN5O2/c1-3-4-16-37-26-9-7-15-34-28(26)30(25(21-33)31(37)38)36-19-17-35(18-20-36)29(22-11-13-23(32)14-12-22)24-8-5-6-10-27(24)39-2/h5-15,29H,3-4,16-20H2,1-2H3
InChIKeyXNRULNCZPKQBIV-UHFFFAOYSA-N
XLogP5.13
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile?
The IUPAC name of 1-butyl-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 170173342) is 1-butyl-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile is CCCCn1c(=O)c(C#N)c(N2CCN(C(c3ccc(F)cc3)c3ccccc3OC)CC2)c2ncccc21.
What is the InChIKey of 1-butyl-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile?
The InChIKey is XNRULNCZPKQBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O2/c1-3-4-16-37-26-9-7-15-34-28(26)30(25(21-33)31(37)38)36-19-17-35(18-20-36)29(22-11-13-23(32)14-12-22)24-8-5-6-10-27(24)39-2/h5-15,29H,3-4,16-20H2,1-2H3.
What are the key properties of 1-butyl-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile?
1-butyl-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 525.63 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 170173342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).