(4R)-9-bromo-N-[[2-[4,4-difluoro-6-(2-methoxyethoxy)-2,3-dihydro-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide

C30H27BrF3N5O6S — CID 170391254

About (4R)-9-bromo-N-[[2-[4,4-difluoro-6-(2-methoxyethoxy)-2,3-dihydro-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide

(4R)-9-bromo-N-[[2-[4,4-difluoro-6-(2-methoxyethoxy)-2,3-dihydro-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide (PubChem CID 170391254) has the molecular formula C30H27BrF3N5O6S and a molecular weight of 722.54 g/mol. Its IUPAC name is (4R)-9-bromo-N-[[2-[4,4-difluoro-6-(2-methoxyethoxy)-2,3-dihydro-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide.

Molecular Properties

• Compound Name: (4R)-9-bromo-N-[[2-[4,4-difluoro-6-(2-methoxyethoxy)-2,3-dihydro-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
• PubChem CID: 170391254
• Molecular Formula: C30H27BrF3N5O6S
• Molecular Weight: 722.54 g/mol
• Exact Mass: 721.08
• IUPAC Name: (4R)-9-bromo-N-[[2-[4,4-difluoro-6-(2-methoxyethoxy)-2,3-dihydro-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
• SMILES: COCCOc1cnc2c(c1)C(F)(F)CCN2c1ccc2cnc(CNC(=O)c3cc(Br)c4c(c3)S(=O)(=O)[C@@H](F)CCO4)cc2n1
• InChI: InChI=1S/C30H27BrF3N5O6S/c1-43-8-9-44-20-13-21-28(36-16-20)39(6-5-30(21,33)34)26-3-2-17-14-35-19(12-23(17)38-26)15-37-29(40)18-10-22(31)27-24(11-18)46(41,42)25(32)4-7-45-27/h2-3,10-14,16,25H,4-9,15H2,1H3,(H,37,40)/t25-/m1/s1
• InChIKey: YEZQADGPPBSWIF-RUZDIDTESA-N
• XLogP: 5.23
• TPSA: 132.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.54
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-9-bromo-N-[[2-[4,4-difluoro-6-(2-methoxyethoxy)-2,3-dihydro-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?

The IUPAC name of (4R)-9-bromo-N-[[2-[4,4-difluoro-6-(2-methoxyethoxy)-2,3-dihydro-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide (CID 170391254) is (4R)-9-bromo-N-[[2-[4,4-difluoro-6-(2-methoxyethoxy)-2,3-dihydro-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide.

What is the SMILES notation for (4R)-9-bromo-N-[[2-[4,4-difluoro-6-(2-methoxyethoxy)-2,3-dihydro-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?

The canonical SMILES for (4R)-9-bromo-N-[[2-[4,4-difluoro-6-(2-methoxyethoxy)-2,3-dihydro-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide is COCCOc1cnc2c(c1)C(F)(F)CCN2c1ccc2cnc(CNC(=O)c3cc(Br)c4c(c3)S(=O)(=O)[C@@H](F)CCO4)cc2n1.

What is the InChIKey of (4R)-9-bromo-N-[[2-[4,4-difluoro-6-(2-methoxyethoxy)-2,3-dihydro-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?

The InChIKey is YEZQADGPPBSWIF-RUZDIDTESA-N. The full InChI is InChI=1S/C30H27BrF3N5O6S/c1-43-8-9-44-20-13-21-28(36-16-20)39(6-5-30(21,33)34)26-3-2-17-14-35-19(12-23(17)38-26)15-37-29(40)18-10-22(31)27-24(11-18)46(41,42)25(32)4-7-45-27/h2-3,10-14,16,25H,4-9,15H2,1H3,(H,37,40)/t25-/m1/s1.

What are the key properties of (4R)-9-bromo-N-[[2-[4,4-difluoro-6-(2-methoxyethoxy)-2,3-dihydro-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?

(4R)-9-bromo-N-[[2-[4,4-difluoro-6-(2-methoxyethoxy)-2,3-dihydro-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide has a molecular weight of 722.54 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-9-bromo-N-[[2-[4,4-difluoro-6-(2-methoxyethoxy)-2,3-dihydro-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide is sourced from PubChem (CID 170391254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).