1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-1,6-naphthyridin-4-yl]-3-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C27H20ClF2N5O — CID 161237323

About 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-1,6-naphthyridin-4-yl]-3-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-1,6-naphthyridin-4-yl]-3-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 161237323) has the molecular formula C27H20ClF2N5O and a molecular weight of 503.94 g/mol. Its IUPAC name is 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-1,6-naphthyridin-4-yl]-3-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-1,6-naphthyridin-4-yl]-3-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 161237323
• Molecular Formula: C27H20ClF2N5O
• Molecular Weight: 503.94 g/mol
• Exact Mass: 503.13
• IUPAC Name: 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-1,6-naphthyridin-4-yl]-3-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]CC1CN(C(=O)C=C)CCN1c1ccnc2c(F)c(-c3cccc4ccc(F)c(Cl)c34)ncc12
• InChI: InChI=1S/C27H20ClF2N5O/c1-3-22(36)34-11-12-35(17(15-34)13-31-2)21-9-10-32-27-19(21)14-33-26(25(27)30)18-6-4-5-16-7-8-20(29)24(28)23(16)18/h3-10,14,17H,1,11-13,15H2
• InChIKey: JTPXECFVLBLVJK-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 53.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.94
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-1,6-naphthyridin-4-yl]-3-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-1,6-naphthyridin-4-yl]-3-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 161237323) is 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-1,6-naphthyridin-4-yl]-3-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-1,6-naphthyridin-4-yl]-3-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-1,6-naphthyridin-4-yl]-3-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]CC1CN(C(=O)C=C)CCN1c1ccnc2c(F)c(-c3cccc4ccc(F)c(Cl)c34)ncc12.

What is the InChIKey of 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-1,6-naphthyridin-4-yl]-3-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is JTPXECFVLBLVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF2N5O/c1-3-22(36)34-11-12-35(17(15-34)13-31-2)21-9-10-32-27-19(21)14-33-26(25(27)30)18-6-4-5-16-7-8-20(29)24(28)23(16)18/h3-10,14,17H,1,11-13,15H2.

What are the key properties of 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-1,6-naphthyridin-4-yl]-3-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-1,6-naphthyridin-4-yl]-3-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 503.94 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-1,6-naphthyridin-4-yl]-3-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 161237323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).