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

C30H28ClF2NO3 — CID 159276649

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

2,6-difluoro-3-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride (PubChem CID 159276649) has the molecular formula C30H28ClF2NO3 and a molecular weight of 524.01 g/mol. Its IUPAC name is 2,6-difluoro-3-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2,6-difluoro-3-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride
• PubChem CID: 159276649
• Molecular Formula: C30H28ClF2NO3
• Molecular Weight: 524.01 g/mol
• Exact Mass: 523.17
• IUPAC Name: 2,6-difluoro-3-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride
• SMILES: C[C@@H](CCCC1CN(c2ccc(F)c(C(=O)O)c2F)c2ccccc2O1)c1cccc2ccccc12.Cl
• InChI: InChI=1S/C30H27F2NO3.ClH/c1-19(22-13-7-10-20-9-2-3-12-23(20)22)8-6-11-21-18-33(25-14-4-5-15-27(25)36-21)26-17-16-24(31)28(29(26)32)30(34)35;/h2-5,7,9-10,12-17,19,21H,6,8,11,18H2,1H3,(H,34,35);1H/t19-,21?;/m0./s1
• InChIKey: BVLXSTNHRYEAIS-AUFHPKEVSA-N
• XLogP: 8.11
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.01
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2,6-difluoro-3-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride (CID 159276649) is 2,6-difluoro-3-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride.

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

The canonical SMILES for 2,6-difluoro-3-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride is C[C@@H](CCCC1CN(c2ccc(F)c(C(=O)O)c2F)c2ccccc2O1)c1cccc2ccccc12.Cl.

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

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

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

2,6-difluoro-3-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride has a molecular weight of 524.01 g/mol, XLogP of 8.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-3-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 159276649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).