2-fluoro-3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6-methylbenzoic acid;hydrochloride

C31H30ClF2NO3 — CID 158436473

About 2-fluoro-3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6-methylbenzoic acid;hydrochloride

2-fluoro-3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6-methylbenzoic acid;hydrochloride (PubChem CID 158436473) has the molecular formula C31H30ClF2NO3 and a molecular weight of 538.03 g/mol. Its IUPAC name is 2-fluoro-3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6-methylbenzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-fluoro-3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6-methylbenzoic acid;hydrochloride
• PubChem CID: 158436473
• Molecular Formula: C31H30ClF2NO3
• Molecular Weight: 538.03 g/mol
• Exact Mass: 537.19
• IUPAC Name: 2-fluoro-3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6-methylbenzoic acid;hydrochloride
• SMILES: Cc1ccc(N2CC(CCC[C@H](C)c3cccc4ccccc34)Oc3ccc(F)cc32)c(F)c1C(=O)O.Cl
• InChI: InChI=1S/C31H29F2NO3.ClH/c1-19(24-12-6-9-21-8-3-4-11-25(21)24)7-5-10-23-18-34(27-17-22(32)14-16-28(27)37-23)26-15-13-20(2)29(30(26)33)31(35)36;/h3-4,6,8-9,11-17,19,23H,5,7,10,18H2,1-2H3,(H,35,36);1H/t19-,23?;/m0./s1
• InChIKey: JMQFZZFXPOQFCE-VYLXPPGNSA-N
• XLogP: 8.42
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.03
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6-methylbenzoic acid;hydrochloride (CID 158436473) is 2-fluoro-3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6-methylbenzoic acid;hydrochloride.

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

The canonical SMILES for 2-fluoro-3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6-methylbenzoic acid;hydrochloride is Cc1ccc(N2CC(CCC[C@H](C)c3cccc4ccccc34)Oc3ccc(F)cc32)c(F)c1C(=O)O.Cl.

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

The InChIKey is JMQFZZFXPOQFCE-VYLXPPGNSA-N. The full InChI is InChI=1S/C31H29F2NO3.ClH/c1-19(24-12-6-9-21-8-3-4-11-25(21)24)7-5-10-23-18-34(27-17-22(32)14-16-28(27)37-23)26-15-13-20(2)29(30(26)33)31(35)36;/h3-4,6,8-9,11-17,19,23H,5,7,10,18H2,1-2H3,(H,35,36);1H/t19-,23?;/m0./s1.

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

2-fluoro-3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6-methylbenzoic acid;hydrochloride has a molecular weight of 538.03 g/mol, XLogP of 8.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 158436473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).