1-[4-[3-chloro-2-(2-fluorophenyl)-7-methoxy-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C30H28ClFN4O2 — CID 146235631

About 1-[4-[3-chloro-2-(2-fluorophenyl)-7-methoxy-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[4-[3-chloro-2-(2-fluorophenyl)-7-methoxy-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146235631) has the molecular formula C30H28ClFN4O2 and a molecular weight of 531.03 g/mol. Its IUPAC name is 1-[4-[3-chloro-2-(2-fluorophenyl)-7-methoxy-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-chloro-2-(2-fluorophenyl)-7-methoxy-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 146235631
• Molecular Formula: C30H28ClFN4O2
• Molecular Weight: 531.03 g/mol
• Exact Mass: 530.19
• IUPAC Name: 1-[4-[3-chloro-2-(2-fluorophenyl)-7-methoxy-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC)c(-c3ccccc3C)c3nc(-c4ccccc4F)c(Cl)cc23)C(C)C1
• InChI: InChI=1S/C30H28ClFN4O2/c1-5-25(37)35-14-15-36(19(3)17-35)29-22-16-23(31)27(21-12-8-9-13-24(21)32)33-28(22)26(30(34-29)38-4)20-11-7-6-10-18(20)2/h5-13,16,19H,1,14-15,17H2,2-4H3
• InChIKey: HMFUWHQUYBMTLL-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.03
LogP ≤ 5	6.30
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-methoxy-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[3-chloro-2-(2-fluorophenyl)-7-methoxy-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 146235631) is 1-[4-[3-chloro-2-(2-fluorophenyl)-7-methoxy-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[3-chloro-2-(2-fluorophenyl)-7-methoxy-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC)c(-c3ccccc3C)c3nc(-c4ccccc4F)c(Cl)cc23)C(C)C1.

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

The InChIKey is HMFUWHQUYBMTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN4O2/c1-5-25(37)35-14-15-36(19(3)17-35)29-22-16-23(31)27(21-12-8-9-13-24(21)32)33-28(22)26(30(34-29)38-4)20-11-7-6-10-18(20)2/h5-13,16,19H,1,14-15,17H2,2-4H3.

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

1-[4-[3-chloro-2-(2-fluorophenyl)-7-methoxy-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 531.03 g/mol, XLogP of 6.30, 5 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-methoxy-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146235631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).