methyl 2-fluoro-5-[7-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate

C31H29F2NO3 — CID 161368523

About methyl 2-fluoro-5-[7-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate

methyl 2-fluoro-5-[7-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate (PubChem CID 161368523) has the molecular formula C31H29F2NO3 and a molecular weight of 501.57 g/mol. Its IUPAC name is methyl 2-fluoro-5-[7-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-fluoro-5-[7-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
• PubChem CID: 161368523
• Molecular Formula: C31H29F2NO3
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.21
• IUPAC Name: methyl 2-fluoro-5-[7-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
• SMILES: COC(=O)c1cc(N2CC(CCC[C@H](C)c3cccc4ccccc34)Oc3cc(F)ccc32)ccc1F
• InChI: InChI=1S/C31H29F2NO3/c1-20(25-12-6-9-21-8-3-4-11-26(21)25)7-5-10-24-19-34(29-16-13-22(32)17-30(29)37-24)23-14-15-28(33)27(18-23)31(35)36-2/h3-4,6,8-9,11-18,20,24H,5,7,10,19H2,1-2H3/t20-,24?/m0/s1
• InChIKey: VQDNBWMNPGHXST-QHELBMECSA-N
• XLogP: 7.78
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[7-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate?

The IUPAC name of methyl 2-fluoro-5-[7-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate (CID 161368523) is methyl 2-fluoro-5-[7-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate.

What is the SMILES notation for methyl 2-fluoro-5-[7-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate?

The canonical SMILES for methyl 2-fluoro-5-[7-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate is COC(=O)c1cc(N2CC(CCC[C@H](C)c3cccc4ccccc34)Oc3cc(F)ccc32)ccc1F.

What is the InChIKey of methyl 2-fluoro-5-[7-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate?

The InChIKey is VQDNBWMNPGHXST-QHELBMECSA-N. The full InChI is InChI=1S/C31H29F2NO3/c1-20(25-12-6-9-21-8-3-4-11-26(21)25)7-5-10-24-19-34(29-16-13-22(32)17-30(29)37-24)23-14-15-28(33)27(18-23)31(35)36-2/h3-4,6,8-9,11-18,20,24H,5,7,10,19H2,1-2H3/t20-,24?/m0/s1.

What are the key properties of methyl 2-fluoro-5-[7-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate?

methyl 2-fluoro-5-[7-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate has a molecular weight of 501.57 g/mol, XLogP of 7.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-fluoro-5-[7-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate is sourced from PubChem (CID 161368523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).