4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one

C26H23F2N5O3 — CID 150897870

IUPAC4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one
SMILESCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2ncccc21
InChIInChI=1S/C26H23F2N5O3/c1-30-21-3-2-12-29-22(21)24(25(26(30)34)33(35)36)32-15-13-31(14-16-32)23(17-4-8-19(27)9-5-17)18-6-10-20(28)11-7-18/h2-12,23H,13-16H2,1H3
InChIKeyKZJLLMSZJHWBHD-UHFFFAOYSA-N
MW491.50 g/mol
LogP4.03
Rot. Bonds5

About 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one

4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one (PubChem CID 150897870) has the molecular formula C26H23F2N5O3 and a molecular weight of 491.50 g/mol. Its IUPAC name is 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one
PubChem CID150897870
Molecular FormulaC26H23F2N5O3
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC Name4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one
SMILESCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2ncccc21
InChIInChI=1S/C26H23F2N5O3/c1-30-21-3-2-12-29-22(21)24(25(26(30)34)33(35)36)32-15-13-31(14-16-32)23(17-4-8-19(27)9-5-17)18-6-10-20(28)11-7-18/h2-12,23H,13-16H2,1H3
InChIKeyKZJLLMSZJHWBHD-UHFFFAOYSA-N
XLogP4.03
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one?
The IUPAC name of 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one (CID 150897870) is 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one.
What is the SMILES notation for 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one?
The canonical SMILES for 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one is Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2ncccc21.
What is the InChIKey of 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one?
The InChIKey is KZJLLMSZJHWBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O3/c1-30-21-3-2-12-29-22(21)24(25(26(30)34)33(35)36)32-15-13-31(14-16-32)23(17-4-8-19(27)9-5-17)18-6-10-20(28)11-7-18/h2-12,23H,13-16H2,1H3.
What are the key properties of 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one?
4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one has a molecular weight of 491.50 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one is sourced from PubChem (CID 150897870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).