N-[5-(4-aminophenyl)-3-fluoro-2-methoxyphenyl]-2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetamide

C32H32FN5O4 — CID 58440677

About N-[5-(4-aminophenyl)-3-fluoro-2-methoxyphenyl]-2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetamide

N-[5-(4-aminophenyl)-3-fluoro-2-methoxyphenyl]-2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetamide (PubChem CID 58440677) has the molecular formula C32H32FN5O4 and a molecular weight of 569.64 g/mol. Its IUPAC name is N-[5-(4-aminophenyl)-3-fluoro-2-methoxyphenyl]-2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-(4-aminophenyl)-3-fluoro-2-methoxyphenyl]-2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetamide
• PubChem CID: 58440677
• Molecular Formula: C32H32FN5O4
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.24
• IUPAC Name: N-[5-(4-aminophenyl)-3-fluoro-2-methoxyphenyl]-2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetamide
• SMILES: COc1c(F)cc(-c2ccc(N)cc2)cc1NC(=O)CN1CCc2nc3ccccc3c(C(=O)N3CCOCC3)c2C1
• InChI: InChI=1S/C32H32FN5O4/c1-41-31-25(33)16-21(20-6-8-22(34)9-7-20)17-28(31)36-29(39)19-37-11-10-27-24(18-37)30(23-4-2-3-5-26(23)35-27)32(40)38-12-14-42-15-13-38/h2-9,16-17H,10-15,18-19,34H2,1H3,(H,36,39)
• InChIKey: MLDSGBFFSGLNNX-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 110.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-aminophenyl)-3-fluoro-2-methoxyphenyl]-2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetamide?

The IUPAC name of N-[5-(4-aminophenyl)-3-fluoro-2-methoxyphenyl]-2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetamide (CID 58440677) is N-[5-(4-aminophenyl)-3-fluoro-2-methoxyphenyl]-2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetamide.

What is the SMILES notation for N-[5-(4-aminophenyl)-3-fluoro-2-methoxyphenyl]-2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetamide?

The canonical SMILES for N-[5-(4-aminophenyl)-3-fluoro-2-methoxyphenyl]-2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetamide is COc1c(F)cc(-c2ccc(N)cc2)cc1NC(=O)CN1CCc2nc3ccccc3c(C(=O)N3CCOCC3)c2C1.

What is the InChIKey of N-[5-(4-aminophenyl)-3-fluoro-2-methoxyphenyl]-2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetamide?

The InChIKey is MLDSGBFFSGLNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O4/c1-41-31-25(33)16-21(20-6-8-22(34)9-7-20)17-28(31)36-29(39)19-37-11-10-27-24(18-37)30(23-4-2-3-5-26(23)35-27)32(40)38-12-14-42-15-13-38/h2-9,16-17H,10-15,18-19,34H2,1H3,(H,36,39).

What are the key properties of N-[5-(4-aminophenyl)-3-fluoro-2-methoxyphenyl]-2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetamide?

N-[5-(4-aminophenyl)-3-fluoro-2-methoxyphenyl]-2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetamide has a molecular weight of 569.64 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-aminophenyl)-3-fluoro-2-methoxyphenyl]-2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetamide is sourced from PubChem (CID 58440677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).