methyl 3-fluoro-5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate

C31H30FNO3 — CID 161219868

About methyl 3-fluoro-5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate

methyl 3-fluoro-5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate (PubChem CID 161219868) has the molecular formula C31H30FNO3 and a molecular weight of 483.58 g/mol. Its IUPAC name is methyl 3-fluoro-5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-fluoro-5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
• PubChem CID: 161219868
• Molecular Formula: C31H30FNO3
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.22
• IUPAC Name: methyl 3-fluoro-5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
• SMILES: COC(=O)c1cc(F)cc(N2CC(CCC[C@H](C)c3cccc4ccccc34)Oc3ccccc32)c1
• InChI: InChI=1S/C31H30FNO3/c1-21(27-14-8-11-22-10-3-4-13-28(22)27)9-7-12-26-20-33(29-15-5-6-16-30(29)36-26)25-18-23(31(34)35-2)17-24(32)19-25/h3-6,8,10-11,13-19,21,26H,7,9,12,20H2,1-2H3/t21-,26?/m0/s1
• InChIKey: UXJCMMIRCMWPCI-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-fluoro-5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate?

The IUPAC name of methyl 3-fluoro-5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate (CID 161219868) is methyl 3-fluoro-5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate.

What is the SMILES notation for methyl 3-fluoro-5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate?

The canonical SMILES for methyl 3-fluoro-5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate is COC(=O)c1cc(F)cc(N2CC(CCC[C@H](C)c3cccc4ccccc34)Oc3ccccc32)c1.

What is the InChIKey of methyl 3-fluoro-5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate?

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

What are the key properties of methyl 3-fluoro-5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate?

methyl 3-fluoro-5-[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-fluoro-5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate is sourced from PubChem (CID 161219868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).