5-[6-fluoro-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylbenzoic acid;hydrochloride

C30H30ClFN2O3 — CID 66549755

About 5-[6-fluoro-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylbenzoic acid;hydrochloride

5-[6-fluoro-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylbenzoic acid;hydrochloride (PubChem CID 66549755) has the molecular formula C30H30ClFN2O3 and a molecular weight of 521.03 g/mol. Its IUPAC name is 5-[6-fluoro-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylbenzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 5-[6-fluoro-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylbenzoic acid;hydrochloride
• PubChem CID: 66549755
• Molecular Formula: C30H30ClFN2O3
• Molecular Weight: 521.03 g/mol
• Exact Mass: 520.19
• IUPAC Name: 5-[6-fluoro-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylbenzoic acid;hydrochloride
• SMILES: Cc1ccc(N2CC(CCN[C@H](C)c3cccc4ccccc34)Oc3ccc(F)cc32)cc1C(=O)O.Cl
• InChI: InChI=1S/C30H29FN2O3.ClH/c1-19-10-12-23(17-27(19)30(34)35)33-18-24(36-29-13-11-22(31)16-28(29)33)14-15-32-20(2)25-9-5-7-21-6-3-4-8-26(21)25;/h3-13,16-17,20,24,32H,14-15,18H2,1-2H3,(H,34,35);1H/t20-,24?;/m1./s1
• InChIKey: JCXZFEPNZQQITJ-HWFYOASNSA-N
• XLogP: 7.05
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.03
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[6-fluoro-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylbenzoic acid;hydrochloride?

The IUPAC name of 5-[6-fluoro-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylbenzoic acid;hydrochloride (CID 66549755) is 5-[6-fluoro-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylbenzoic acid;hydrochloride.

What is the SMILES notation for 5-[6-fluoro-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylbenzoic acid;hydrochloride?

The canonical SMILES for 5-[6-fluoro-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylbenzoic acid;hydrochloride is Cc1ccc(N2CC(CCN[C@H](C)c3cccc4ccccc34)Oc3ccc(F)cc32)cc1C(=O)O.Cl.

What is the InChIKey of 5-[6-fluoro-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylbenzoic acid;hydrochloride?

The InChIKey is JCXZFEPNZQQITJ-HWFYOASNSA-N. The full InChI is InChI=1S/C30H29FN2O3.ClH/c1-19-10-12-23(17-27(19)30(34)35)33-18-24(36-29-13-11-22(31)16-28(29)33)14-15-32-20(2)25-9-5-7-21-6-3-4-8-26(21)25;/h3-13,16-17,20,24,32H,14-15,18H2,1-2H3,(H,34,35);1H/t20-,24?;/m1./s1.

What are the key properties of 5-[6-fluoro-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylbenzoic acid;hydrochloride?

5-[6-fluoro-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylbenzoic acid;hydrochloride has a molecular weight of 521.03 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-fluoro-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 66549755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).