methyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)benzoyl]amino]methyl]phenyl]benzoate

C30H25F2N3O3 — CID 11634904

About methyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)benzoyl]amino]methyl]phenyl]benzoate

methyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)benzoyl]amino]methyl]phenyl]benzoate (PubChem CID 11634904) has the molecular formula C30H25F2N3O3 and a molecular weight of 513.54 g/mol. Its IUPAC name is methyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)benzoyl]amino]methyl]phenyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)benzoyl]amino]methyl]phenyl]benzoate
• PubChem CID: 11634904
• Molecular Formula: C30H25F2N3O3
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.19
• IUPAC Name: methyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)benzoyl]amino]methyl]phenyl]benzoate
• SMILES: COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2cccc(-c3ccc4c(n3)NCCC4)c2)c(F)c1
• InChI: InChI=1S/C30H25F2N3O3/c1-38-30(37)27-23(8-3-9-24(27)31)19-10-11-22(25(32)16-19)17-34-29(36)21-6-2-5-20(15-21)26-13-12-18-7-4-14-33-28(18)35-26/h2-3,5-6,8-13,15-16H,4,7,14,17H2,1H3,(H,33,35)(H,34,36)
• InChIKey: BSKNXIOPMQKVQG-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)benzoyl]amino]methyl]phenyl]benzoate?

The IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)benzoyl]amino]methyl]phenyl]benzoate (CID 11634904) is methyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)benzoyl]amino]methyl]phenyl]benzoate.

What is the SMILES notation for methyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)benzoyl]amino]methyl]phenyl]benzoate?

The canonical SMILES for methyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)benzoyl]amino]methyl]phenyl]benzoate is COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2cccc(-c3ccc4c(n3)NCCC4)c2)c(F)c1.

What is the InChIKey of methyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)benzoyl]amino]methyl]phenyl]benzoate?

The InChIKey is BSKNXIOPMQKVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N3O3/c1-38-30(37)27-23(8-3-9-24(27)31)19-10-11-22(25(32)16-19)17-34-29(36)21-6-2-5-20(15-21)26-13-12-18-7-4-14-33-28(18)35-26/h2-3,5-6,8-13,15-16H,4,7,14,17H2,1H3,(H,33,35)(H,34,36).

What are the key properties of methyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)benzoyl]amino]methyl]phenyl]benzoate?

methyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)benzoyl]amino]methyl]phenyl]benzoate has a molecular weight of 513.54 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)benzoyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 11634904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).