1-cyclopropyl-6-fluoro-7-[2-[[4-(methylamino)phenyl]methoxyamino]ethoxy]-3-[[(2-methyl-4-pyridinyl)methylamino]methyl]quinolin-4-one

C30H34FN5O3 — CID 156752682

About 1-cyclopropyl-6-fluoro-7-[2-[[4-(methylamino)phenyl]methoxyamino]ethoxy]-3-[[(2-methyl-4-pyridinyl)methylamino]methyl]quinolin-4-one

1-cyclopropyl-6-fluoro-7-[2-[[4-(methylamino)phenyl]methoxyamino]ethoxy]-3-[[(2-methyl-4-pyridinyl)methylamino]methyl]quinolin-4-one (PubChem CID 156752682) has the molecular formula C30H34FN5O3 and a molecular weight of 531.63 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[2-[[4-(methylamino)phenyl]methoxyamino]ethoxy]-3-[[(2-methyl-4-pyridinyl)methylamino]methyl]quinolin-4-one.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-7-[2-[[4-(methylamino)phenyl]methoxyamino]ethoxy]-3-[[(2-methyl-4-pyridinyl)methylamino]methyl]quinolin-4-one
• PubChem CID: 156752682
• Molecular Formula: C30H34FN5O3
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.26
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-[2-[[4-(methylamino)phenyl]methoxyamino]ethoxy]-3-[[(2-methyl-4-pyridinyl)methylamino]methyl]quinolin-4-one
• SMILES: CNc1ccc(CONCCOc2cc3c(cc2F)c(=O)c(CNCc2ccnc(C)c2)cn3C2CC2)cc1
• InChI: InChI=1S/C30H34FN5O3/c1-20-13-22(9-10-34-20)16-33-17-23-18-36(25-7-8-25)28-15-29(27(31)14-26(28)30(23)37)38-12-11-35-39-19-21-3-5-24(32-2)6-4-21/h3-6,9-10,13-15,18,25,32-33,35H,7-8,11-12,16-17,19H2,1-2H3
• InChIKey: HFGFMQGSCGLTIF-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 89.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[2-[[4-(methylamino)phenyl]methoxyamino]ethoxy]-3-[[(2-methyl-4-pyridinyl)methylamino]methyl]quinolin-4-one?

The IUPAC name of 1-cyclopropyl-6-fluoro-7-[2-[[4-(methylamino)phenyl]methoxyamino]ethoxy]-3-[[(2-methyl-4-pyridinyl)methylamino]methyl]quinolin-4-one (CID 156752682) is 1-cyclopropyl-6-fluoro-7-[2-[[4-(methylamino)phenyl]methoxyamino]ethoxy]-3-[[(2-methyl-4-pyridinyl)methylamino]methyl]quinolin-4-one.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[2-[[4-(methylamino)phenyl]methoxyamino]ethoxy]-3-[[(2-methyl-4-pyridinyl)methylamino]methyl]quinolin-4-one?

The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[2-[[4-(methylamino)phenyl]methoxyamino]ethoxy]-3-[[(2-methyl-4-pyridinyl)methylamino]methyl]quinolin-4-one is CNc1ccc(CONCCOc2cc3c(cc2F)c(=O)c(CNCc2ccnc(C)c2)cn3C2CC2)cc1.

What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[2-[[4-(methylamino)phenyl]methoxyamino]ethoxy]-3-[[(2-methyl-4-pyridinyl)methylamino]methyl]quinolin-4-one?

The InChIKey is HFGFMQGSCGLTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O3/c1-20-13-22(9-10-34-20)16-33-17-23-18-36(25-7-8-25)28-15-29(27(31)14-26(28)30(23)37)38-12-11-35-39-19-21-3-5-24(32-2)6-4-21/h3-6,9-10,13-15,18,25,32-33,35H,7-8,11-12,16-17,19H2,1-2H3.

What are the key properties of 1-cyclopropyl-6-fluoro-7-[2-[[4-(methylamino)phenyl]methoxyamino]ethoxy]-3-[[(2-methyl-4-pyridinyl)methylamino]methyl]quinolin-4-one?

1-cyclopropyl-6-fluoro-7-[2-[[4-(methylamino)phenyl]methoxyamino]ethoxy]-3-[[(2-methyl-4-pyridinyl)methylamino]methyl]quinolin-4-one has a molecular weight of 531.63 g/mol, XLogP of 4.61, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-7-[2-[[4-(methylamino)phenyl]methoxyamino]ethoxy]-3-[[(2-methyl-4-pyridinyl)methylamino]methyl]quinolin-4-one is sourced from PubChem (CID 156752682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).