(2R)-N-[[2-[7-[1-(difluoromethyl)cyclopropyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

C30H25F4N5O5S — CID 170388299

About (2R)-N-[[2-[7-[1-(difluoromethyl)cyclopropyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

(2R)-N-[[2-[7-[1-(difluoromethyl)cyclopropyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170388299) has the molecular formula C30H25F4N5O5S and a molecular weight of 643.62 g/mol. Its IUPAC name is (2R)-N-[[2-[7-[1-(difluoromethyl)cyclopropyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[[2-[7-[1-(difluoromethyl)cyclopropyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• PubChem CID: 170388299
• Molecular Formula: C30H25F4N5O5S
• Molecular Weight: 643.62 g/mol
• Exact Mass: 643.15
• IUPAC Name: (2R)-N-[[2-[7-[1-(difluoromethyl)cyclopropyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• SMILES: O=C(NCc1cc2nc(N3CCOc4cc(C5(C(F)F)CC5)cnc43)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)COC2
• InChI: InChI=1S/C30H25F4N5O5S/c31-21-7-17(8-24-20(21)14-43-15-25(32)45(24,41)42)28(40)37-13-19-10-22-16(11-35-19)1-2-26(38-22)39-5-6-44-23-9-18(12-36-27(23)39)30(3-4-30)29(33)34/h1-2,7-12,25,29H,3-6,13-15H2,(H,37,40)/t25-/m1/s1
• InChIKey: GEJJAXHARATCDM-RUZDIDTESA-N
• XLogP: 4.52
• TPSA: 123.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.62
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[2-[7-[1-(difluoromethyl)cyclopropyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The IUPAC name of (2R)-N-[[2-[7-[1-(difluoromethyl)cyclopropyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170388299) is (2R)-N-[[2-[7-[1-(difluoromethyl)cyclopropyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

What is the SMILES notation for (2R)-N-[[2-[7-[1-(difluoromethyl)cyclopropyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The canonical SMILES for (2R)-N-[[2-[7-[1-(difluoromethyl)cyclopropyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is O=C(NCc1cc2nc(N3CCOc4cc(C5(C(F)F)CC5)cnc43)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)COC2.

What is the InChIKey of (2R)-N-[[2-[7-[1-(difluoromethyl)cyclopropyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The InChIKey is GEJJAXHARATCDM-RUZDIDTESA-N. The full InChI is InChI=1S/C30H25F4N5O5S/c31-21-7-17(8-24-20(21)14-43-15-25(32)45(24,41)42)28(40)37-13-19-10-22-16(11-35-19)1-2-26(38-22)39-5-6-44-23-9-18(12-36-27(23)39)30(3-4-30)29(33)34/h1-2,7-12,25,29H,3-6,13-15H2,(H,37,40)/t25-/m1/s1.

What are the key properties of (2R)-N-[[2-[7-[1-(difluoromethyl)cyclopropyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

(2R)-N-[[2-[7-[1-(difluoromethyl)cyclopropyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 643.62 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[2-[7-[1-(difluoromethyl)cyclopropyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170388299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).