2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-[(E)-methoxyiminomethyl]phenol

C31H31FN4O3 — CID 146676594

About 2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-[(E)-methoxyiminomethyl]phenol

2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-[(E)-methoxyiminomethyl]phenol (PubChem CID 146676594) has the molecular formula C31H31FN4O3 and a molecular weight of 526.61 g/mol. Its IUPAC name is 2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-[(E)-methoxyiminomethyl]phenol.

Molecular Properties

• Compound Name: 2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-[(E)-methoxyiminomethyl]phenol
• PubChem CID: 146676594
• Molecular Formula: C31H31FN4O3
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.24
• IUPAC Name: 2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-[(E)-methoxyiminomethyl]phenol
• SMILES: CO/N=C/c1cccc(-c2ccc3ncc(-c4cc(C)cc(F)c4)c(N4CC[C@H]5OCCN[C@@H]5C4)c3c2)c1O
• InChI: InChI=1S/C31H31FN4O3/c1-19-12-22(14-23(32)13-19)26-17-34-27-7-6-20(24-5-3-4-21(31(24)37)16-35-38-2)15-25(27)30(26)36-10-8-29-28(18-36)33-9-11-39-29/h3-7,12-17,28-29,33,37H,8-11,18H2,1-2H3/b35-16+/t28-,29-/m1/s1
• InChIKey: AMVNILZKRBGCBA-WSYJMDPWSA-N
• XLogP: 5.27
• TPSA: 79.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-[(E)-methoxyiminomethyl]phenol?

The IUPAC name of 2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-[(E)-methoxyiminomethyl]phenol (CID 146676594) is 2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-[(E)-methoxyiminomethyl]phenol.

What is the SMILES notation for 2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-[(E)-methoxyiminomethyl]phenol?

The canonical SMILES for 2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-[(E)-methoxyiminomethyl]phenol is CO/N=C/c1cccc(-c2ccc3ncc(-c4cc(C)cc(F)c4)c(N4CC[C@H]5OCCN[C@@H]5C4)c3c2)c1O.

What is the InChIKey of 2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-[(E)-methoxyiminomethyl]phenol?

The InChIKey is AMVNILZKRBGCBA-WSYJMDPWSA-N. The full InChI is InChI=1S/C31H31FN4O3/c1-19-12-22(14-23(32)13-19)26-17-34-27-7-6-20(24-5-3-4-21(31(24)37)16-35-38-2)15-25(27)30(26)36-10-8-29-28(18-36)33-9-11-39-29/h3-7,12-17,28-29,33,37H,8-11,18H2,1-2H3/b35-16+/t28-,29-/m1/s1.

What are the key properties of 2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-[(E)-methoxyiminomethyl]phenol?

2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-[(E)-methoxyiminomethyl]phenol has a molecular weight of 526.61 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-[(E)-methoxyiminomethyl]phenol is sourced from PubChem (CID 146676594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).