tert-butyl N-[[1-(2-chloroacetyl)-4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperazin-2-yl]methyl]carbamate;ethane

C25H37ClFN5O4 — CID 143178033

About tert-butyl N-[[1-(2-chloroacetyl)-4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperazin-2-yl]methyl]carbamate;ethane

tert-butyl N-[[1-(2-chloroacetyl)-4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperazin-2-yl]methyl]carbamate;ethane (PubChem CID 143178033) has the molecular formula C25H37ClFN5O4 and a molecular weight of 526.05 g/mol. Its IUPAC name is tert-butyl N-[[1-(2-chloroacetyl)-4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperazin-2-yl]methyl]carbamate;ethane.

Molecular Properties

• Compound Name: tert-butyl N-[[1-(2-chloroacetyl)-4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperazin-2-yl]methyl]carbamate;ethane
• PubChem CID: 143178033
• Molecular Formula: C25H37ClFN5O4
• Molecular Weight: 526.05 g/mol
• Exact Mass: 525.25
• IUPAC Name: tert-butyl N-[[1-(2-chloroacetyl)-4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperazin-2-yl]methyl]carbamate;ethane
• SMILES: CC.COc1ccc2ncc(F)c(CCN3CCN(C(=O)CCl)C(CNC(=O)OC(C)(C)C)C3)c2n1
• InChI: InChI=1S/C23H31ClFN5O4.C2H6/c1-23(2,3)34-22(32)27-12-15-14-29(9-10-30(15)20(31)11-24)8-7-16-17(25)13-26-18-5-6-19(33-4)28-21(16)18;1-2/h5-6,13,15H,7-12,14H2,1-4H3,(H,27,32);1-2H3
• InChIKey: KAMUHBDVJAAOJH-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.05
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(2-chloroacetyl)-4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperazin-2-yl]methyl]carbamate;ethane?

The IUPAC name of tert-butyl N-[[1-(2-chloroacetyl)-4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperazin-2-yl]methyl]carbamate;ethane (CID 143178033) is tert-butyl N-[[1-(2-chloroacetyl)-4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperazin-2-yl]methyl]carbamate;ethane.

What is the SMILES notation for tert-butyl N-[[1-(2-chloroacetyl)-4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperazin-2-yl]methyl]carbamate;ethane?

The canonical SMILES for tert-butyl N-[[1-(2-chloroacetyl)-4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperazin-2-yl]methyl]carbamate;ethane is CC.COc1ccc2ncc(F)c(CCN3CCN(C(=O)CCl)C(CNC(=O)OC(C)(C)C)C3)c2n1.

What is the InChIKey of tert-butyl N-[[1-(2-chloroacetyl)-4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperazin-2-yl]methyl]carbamate;ethane?

The InChIKey is KAMUHBDVJAAOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClFN5O4.C2H6/c1-23(2,3)34-22(32)27-12-15-14-29(9-10-30(15)20(31)11-24)8-7-16-17(25)13-26-18-5-6-19(33-4)28-21(16)18;1-2/h5-6,13,15H,7-12,14H2,1-4H3,(H,27,32);1-2H3.

What are the key properties of tert-butyl N-[[1-(2-chloroacetyl)-4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperazin-2-yl]methyl]carbamate;ethane?

tert-butyl N-[[1-(2-chloroacetyl)-4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperazin-2-yl]methyl]carbamate;ethane has a molecular weight of 526.05 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-(2-chloroacetyl)-4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperazin-2-yl]methyl]carbamate;ethane is sourced from PubChem (CID 143178033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).