2-fluoro-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride

C28H26ClFN2O3 — CID 66551606

About 2-fluoro-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride

2-fluoro-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride (PubChem CID 66551606) has the molecular formula C28H26ClFN2O3 and a molecular weight of 492.98 g/mol. Its IUPAC name is 2-fluoro-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-fluoro-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride
• PubChem CID: 66551606
• Molecular Formula: C28H26ClFN2O3
• Molecular Weight: 492.98 g/mol
• Exact Mass: 492.16
• IUPAC Name: 2-fluoro-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride
• SMILES: C[C@@H](NCC1CN(c2ccc(F)c(C(=O)O)c2)c2ccccc2O1)c1cccc2ccccc12.Cl
• InChI: InChI=1S/C28H25FN2O3.ClH/c1-18(22-10-6-8-19-7-2-3-9-23(19)22)30-16-21-17-31(26-11-4-5-12-27(26)34-21)20-13-14-25(29)24(15-20)28(32)33;/h2-15,18,21,30H,16-17H2,1H3,(H,32,33);1H/t18-,21?;/m1./s1
• InChIKey: CGPNVZVKVYLTHO-APUUZKBCSA-N
• XLogP: 6.35
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.98
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride?

The IUPAC name of 2-fluoro-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride (CID 66551606) is 2-fluoro-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride.

What is the SMILES notation for 2-fluoro-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride?

The canonical SMILES for 2-fluoro-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride is C[C@@H](NCC1CN(c2ccc(F)c(C(=O)O)c2)c2ccccc2O1)c1cccc2ccccc12.Cl.

What is the InChIKey of 2-fluoro-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride?

The InChIKey is CGPNVZVKVYLTHO-APUUZKBCSA-N. The full InChI is InChI=1S/C28H25FN2O3.ClH/c1-18(22-10-6-8-19-7-2-3-9-23(19)22)30-16-21-17-31(26-11-4-5-12-27(26)34-21)20-13-14-25(29)24(15-20)28(32)33;/h2-15,18,21,30H,16-17H2,1H3,(H,32,33);1H/t18-,21?;/m1./s1.

What are the key properties of 2-fluoro-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride?

2-fluoro-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride has a molecular weight of 492.98 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 66551606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).