1-[3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea

C29H28F2N6O3 — CID 146676621

About 1-[3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea

1-[3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea (PubChem CID 146676621) has the molecular formula C29H28F2N6O3 and a molecular weight of 546.58 g/mol. Its IUPAC name is 1-[3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea.

Molecular Properties

• Compound Name: 1-[3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea
• PubChem CID: 146676621
• Molecular Formula: C29H28F2N6O3
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.22
• IUPAC Name: 1-[3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea
• SMILES: CONC(=O)Nc1ncccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CC[C@H]4OCCN[C@@H]4C3)c2c1
• InChI: InChI=1S/C29H28F2N6O3/c1-39-36-29(38)35-28-21(3-2-7-33-28)17-4-5-24-22(13-17)27(37-9-6-26-25(16-37)32-8-10-40-26)23(15-34-24)18-11-19(30)14-20(31)12-18/h2-5,7,11-15,25-26,32H,6,8-10,16H2,1H3,(H2,33,35,36,38)/t25-,26-/m1/s1
• InChIKey: OAYGEANMEZYAPF-CLJLJLNGSA-N
• XLogP: 4.49
• TPSA: 100.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea?

The IUPAC name of 1-[3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea (CID 146676621) is 1-[3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea.

What is the SMILES notation for 1-[3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea?

The canonical SMILES for 1-[3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea is CONC(=O)Nc1ncccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CC[C@H]4OCCN[C@@H]4C3)c2c1.

What is the InChIKey of 1-[3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea?

The InChIKey is OAYGEANMEZYAPF-CLJLJLNGSA-N. The full InChI is InChI=1S/C29H28F2N6O3/c1-39-36-29(38)35-28-21(3-2-7-33-28)17-4-5-24-22(13-17)27(37-9-6-26-25(16-37)32-8-10-40-26)23(15-34-24)18-11-19(30)14-20(31)12-18/h2-5,7,11-15,25-26,32H,6,8-10,16H2,1H3,(H2,33,35,36,38)/t25-,26-/m1/s1.

What are the key properties of 1-[3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea?

1-[3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea has a molecular weight of 546.58 g/mol, XLogP of 4.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea is sourced from PubChem (CID 146676621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).