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

C30H27F2NO3 — CID 159803213

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

3-fluoro-5-[7-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid (PubChem CID 159803213) has the molecular formula C30H27F2NO3 and a molecular weight of 487.55 g/mol. Its IUPAC name is 3-fluoro-5-[7-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-fluoro-5-[7-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid
• PubChem CID: 159803213
• Molecular Formula: C30H27F2NO3
• Molecular Weight: 487.55 g/mol
• Exact Mass: 487.20
• IUPAC Name: 3-fluoro-5-[7-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid
• SMILES: C[C@@H](CCCC1CN(c2cc(F)cc(C(=O)O)c2)c2ccc(F)cc2O1)c1cccc2ccccc12
• InChI: InChI=1S/C30H27F2NO3/c1-19(26-11-5-8-20-7-2-3-10-27(20)26)6-4-9-25-18-33(28-13-12-22(31)17-29(28)36-25)24-15-21(30(34)35)14-23(32)16-24/h2-3,5,7-8,10-17,19,25H,4,6,9,18H2,1H3,(H,34,35)/t19-,25?/m0/s1
• InChIKey: NKBDNXGRMODUQH-UBDBMELISA-N
• XLogP: 7.69
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.55
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-5-[7-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid (CID 159803213) is 3-fluoro-5-[7-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid.

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

The canonical SMILES for 3-fluoro-5-[7-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid is C[C@@H](CCCC1CN(c2cc(F)cc(C(=O)O)c2)c2ccc(F)cc2O1)c1cccc2ccccc12.

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

The InChIKey is NKBDNXGRMODUQH-UBDBMELISA-N. The full InChI is InChI=1S/C30H27F2NO3/c1-19(26-11-5-8-20-7-2-3-10-27(20)26)6-4-9-25-18-33(28-13-12-22(31)17-29(28)36-25)24-15-21(30(34)35)14-23(32)16-24/h2-3,5,7-8,10-17,19,25H,4,6,9,18H2,1H3,(H,34,35)/t19-,25?/m0/s1.

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

3-fluoro-5-[7-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid has a molecular weight of 487.55 g/mol, XLogP of 7.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-[7-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid is sourced from PubChem (CID 159803213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).