1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one

C32H32ClFN4O2 — CID 146235077

About 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146235077) has the molecular formula C32H32ClFN4O2 and a molecular weight of 559.09 g/mol. Its IUPAC name is 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 146235077
• Molecular Formula: C32H32ClFN4O2
• Molecular Weight: 559.09 g/mol
• Exact Mass: 558.22
• IUPAC Name: 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(COC)c(-c3ccccc3CCC)c3nc(-c4ccccc4F)c(Cl)cc23)CC1
• InChI: InChI=1S/C32H32ClFN4O2/c1-4-10-21-11-6-7-12-22(21)29-27(20-40-3)35-32(38-17-15-37(16-18-38)28(39)5-2)24-19-25(33)30(36-31(24)29)23-13-8-9-14-26(23)34/h5-9,11-14,19H,2,4,10,15-18,20H2,1,3H3
• InChIKey: SBXCBXSVIXBRKM-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.09
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one (CID 146235077) is 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(COC)c(-c3ccccc3CCC)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is SBXCBXSVIXBRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN4O2/c1-4-10-21-11-6-7-12-22(21)29-27(20-40-3)35-32(38-17-15-37(16-18-38)28(39)5-2)24-19-25(33)30(36-31(24)29)23-13-8-9-14-26(23)34/h5-9,11-14,19H,2,4,10,15-18,20H2,1,3H3.

What are the key properties of 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 559.09 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146235077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).