8-[(2S,5R)-2,5-diethyl-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C28H29FN6O2 — CID 146466152

About 8-[(2S,5R)-2,5-diethyl-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(2S,5R)-2,5-diethyl-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146466152) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is 8-[(2S,5R)-2,5-diethyl-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 8-[(2S,5R)-2,5-diethyl-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
• PubChem CID: 146466152
• Molecular Formula: C28H29FN6O2
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.23
• IUPAC Name: 8-[(2S,5R)-2,5-diethyl-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
• SMILES: CC[C@H]1CN(C(c2ccc(F)cc2)c2ccon2)[C@H](CC)CN1c1cc(=O)n(C)c2ccc(C#N)nc12
• InChI: InChI=1S/C28H29FN6O2/c1-4-21-17-35(28(23-12-13-37-32-23)18-6-8-19(29)9-7-18)22(5-2)16-34(21)25-14-26(36)33(3)24-11-10-20(15-30)31-27(24)25/h6-14,21-22,28H,4-5,16-17H2,1-3H3/t21-,22+,28?/m0/s1
• InChIKey: SIIDTAJRHBNWDS-BBCCDPPWSA-N
• XLogP: 4.40
• TPSA: 91.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[(2S,5R)-2,5-diethyl-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The IUPAC name of 8-[(2S,5R)-2,5-diethyl-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 146466152) is 8-[(2S,5R)-2,5-diethyl-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

What is the SMILES notation for 8-[(2S,5R)-2,5-diethyl-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The canonical SMILES for 8-[(2S,5R)-2,5-diethyl-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CC[C@H]1CN(C(c2ccc(F)cc2)c2ccon2)[C@H](CC)CN1c1cc(=O)n(C)c2ccc(C#N)nc12.

What is the InChIKey of 8-[(2S,5R)-2,5-diethyl-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The InChIKey is SIIDTAJRHBNWDS-BBCCDPPWSA-N. The full InChI is InChI=1S/C28H29FN6O2/c1-4-21-17-35(28(23-12-13-37-32-23)18-6-8-19(29)9-7-18)22(5-2)16-34(21)25-14-26(36)33(3)24-11-10-20(15-30)31-27(24)25/h6-14,21-22,28H,4-5,16-17H2,1-3H3/t21-,22+,28?/m0/s1.

What are the key properties of 8-[(2S,5R)-2,5-diethyl-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

8-[(2S,5R)-2,5-diethyl-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 500.58 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S,5R)-2,5-diethyl-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146466152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).