methyl 3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate

C31H30FNO3 — CID 158910336

About methyl 3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate

methyl 3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate (PubChem CID 158910336) has the molecular formula C31H30FNO3 and a molecular weight of 483.58 g/mol. Its IUPAC name is methyl 3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
• PubChem CID: 158910336
• Molecular Formula: C31H30FNO3
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.22
• IUPAC Name: methyl 3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
• SMILES: COC(=O)c1cccc(N2CC(CCC[C@H](C)c3cccc4ccccc34)Oc3ccc(F)cc32)c1
• InChI: InChI=1S/C31H30FNO3/c1-21(27-15-7-10-22-9-3-4-14-28(22)27)8-5-13-26-20-33(29-19-24(32)16-17-30(29)36-26)25-12-6-11-23(18-25)31(34)35-2/h3-4,6-7,9-12,14-19,21,26H,5,8,13,20H2,1-2H3/t21-,26?/m0/s1
• InChIKey: JGOJJYSRVPPAJG-GVNKFJBHSA-N
• XLogP: 7.64
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate?

The IUPAC name of methyl 3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate (CID 158910336) is methyl 3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate.

What is the SMILES notation for methyl 3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate?

The canonical SMILES for methyl 3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate is COC(=O)c1cccc(N2CC(CCC[C@H](C)c3cccc4ccccc34)Oc3ccc(F)cc32)c1.

What is the InChIKey of methyl 3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate?

The InChIKey is JGOJJYSRVPPAJG-GVNKFJBHSA-N. The full InChI is InChI=1S/C31H30FNO3/c1-21(27-15-7-10-22-9-3-4-14-28(22)27)8-5-13-26-20-33(29-19-24(32)16-17-30(29)36-26)25-12-6-11-23(18-25)31(34)35-2/h3-4,6-7,9-12,14-19,21,26H,5,8,13,20H2,1-2H3/t21-,26?/m0/s1.

What are the key properties of methyl 3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate?

methyl 3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate has a molecular weight of 483.58 g/mol, XLogP of 7.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate is sourced from PubChem (CID 158910336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).