1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-methanimidoylpyridin-2-one

C30H28FN5O2 — CID 143958563

About 1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-methanimidoylpyridin-2-one

1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-methanimidoylpyridin-2-one (PubChem CID 143958563) has the molecular formula C30H28FN5O2 and a molecular weight of 509.59 g/mol. Its IUPAC name is 1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-methanimidoylpyridin-2-one.

Molecular Properties

• Compound Name: 1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-methanimidoylpyridin-2-one
• PubChem CID: 143958563
• Molecular Formula: C30H28FN5O2
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.22
• IUPAC Name: 1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-methanimidoylpyridin-2-one
• SMILES: [H]/N=C/c1cccn(Cc2c(CC)ncc(F)c2COc2cccc3c(-c4[nH]ccc4C)cc(C)nc23)c1=O
• InChI: InChI=1S/C30H28FN5O2/c1-4-26-23(16-36-12-6-7-20(14-32)30(36)37)24(25(31)15-34-26)17-38-27-9-5-8-21-22(13-19(3)35-29(21)27)28-18(2)10-11-33-28/h5-15,32-33H,4,16-17H2,1-3H3/b32-14+
• InChIKey: XFBRDAPRDJCQJI-HIWRWHBISA-N
• XLogP: 5.73
• TPSA: 96.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-methanimidoylpyridin-2-one?

The IUPAC name of 1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-methanimidoylpyridin-2-one (CID 143958563) is 1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-methanimidoylpyridin-2-one.

What is the SMILES notation for 1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-methanimidoylpyridin-2-one?

The canonical SMILES for 1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-methanimidoylpyridin-2-one is [H]/N=C/c1cccn(Cc2c(CC)ncc(F)c2COc2cccc3c(-c4[nH]ccc4C)cc(C)nc23)c1=O.

What is the InChIKey of 1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-methanimidoylpyridin-2-one?

The InChIKey is XFBRDAPRDJCQJI-HIWRWHBISA-N. The full InChI is InChI=1S/C30H28FN5O2/c1-4-26-23(16-36-12-6-7-20(14-32)30(36)37)24(25(31)15-34-26)17-38-27-9-5-8-21-22(13-19(3)35-29(21)27)28-18(2)10-11-33-28/h5-15,32-33H,4,16-17H2,1-3H3/b32-14+.

What are the key properties of 1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-methanimidoylpyridin-2-one?

1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-methanimidoylpyridin-2-one has a molecular weight of 509.59 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-methanimidoylpyridin-2-one is sourced from PubChem (CID 143958563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).