9-chloro-N-[[2-[6-cyclopropyl-5-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-2,2,3,3-tetrahydroxy-5-oxo-4H-1,5λ4-benzoxathiepine-7-carboxamide

C28H22ClF3N4O8S — CID 170582302

About 9-chloro-N-[[2-[6-cyclopropyl-5-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-2,2,3,3-tetrahydroxy-5-oxo-4H-1,5λ4-benzoxathiepine-7-carboxamide

9-chloro-N-[[2-[6-cyclopropyl-5-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-2,2,3,3-tetrahydroxy-5-oxo-4H-1,5λ4-benzoxathiepine-7-carboxamide (PubChem CID 170582302) has the molecular formula C28H22ClF3N4O8S and a molecular weight of 667.02 g/mol. Its IUPAC name is 9-chloro-N-[[2-[6-cyclopropyl-5-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-2,2,3,3-tetrahydroxy-5-oxo-4H-1,5λ4-benzoxathiepine-7-carboxamide.

Molecular Properties

• Compound Name: 9-chloro-N-[[2-[6-cyclopropyl-5-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-2,2,3,3-tetrahydroxy-5-oxo-4H-1,5λ4-benzoxathiepine-7-carboxamide
• PubChem CID: 170582302
• Molecular Formula: C28H22ClF3N4O8S
• Molecular Weight: 667.02 g/mol
• Exact Mass: 666.08
• IUPAC Name: 9-chloro-N-[[2-[6-cyclopropyl-5-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-2,2,3,3-tetrahydroxy-5-oxo-4H-1,5λ4-benzoxathiepine-7-carboxamide
• SMILES: O=C(NCc1cc2nc(-c3ccc(OC(F)F)c(C4CC4)n3)ccc2cn1)c1cc(Cl)c2c(c1)S(=O)C(F)C(O)(O)C(O)(O)O2
• InChI: InChI=1S/C28H22ClF3N4O8S/c29-16-7-14(8-21-23(16)44-28(40,41)27(38,39)25(30)45(21)42)24(37)34-11-15-9-19-13(10-33-15)3-4-17(35-19)18-5-6-20(43-26(31)32)22(36-18)12-1-2-12/h3-10,12,25-26,38-41H,1-2,11H2,(H,34,37)
• InChIKey: RBAVFPNYQAZWEA-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 184.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.02
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-chloro-N-[[2-[6-cyclopropyl-5-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-2,2,3,3-tetrahydroxy-5-oxo-4H-1,5λ4-benzoxathiepine-7-carboxamide?

The IUPAC name of 9-chloro-N-[[2-[6-cyclopropyl-5-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-2,2,3,3-tetrahydroxy-5-oxo-4H-1,5λ4-benzoxathiepine-7-carboxamide (CID 170582302) is 9-chloro-N-[[2-[6-cyclopropyl-5-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-2,2,3,3-tetrahydroxy-5-oxo-4H-1,5λ4-benzoxathiepine-7-carboxamide.

What is the SMILES notation for 9-chloro-N-[[2-[6-cyclopropyl-5-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-2,2,3,3-tetrahydroxy-5-oxo-4H-1,5λ4-benzoxathiepine-7-carboxamide?

The canonical SMILES for 9-chloro-N-[[2-[6-cyclopropyl-5-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-2,2,3,3-tetrahydroxy-5-oxo-4H-1,5λ4-benzoxathiepine-7-carboxamide is O=C(NCc1cc2nc(-c3ccc(OC(F)F)c(C4CC4)n3)ccc2cn1)c1cc(Cl)c2c(c1)S(=O)C(F)C(O)(O)C(O)(O)O2.

What is the InChIKey of 9-chloro-N-[[2-[6-cyclopropyl-5-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-2,2,3,3-tetrahydroxy-5-oxo-4H-1,5λ4-benzoxathiepine-7-carboxamide?

The InChIKey is RBAVFPNYQAZWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF3N4O8S/c29-16-7-14(8-21-23(16)44-28(40,41)27(38,39)25(30)45(21)42)24(37)34-11-15-9-19-13(10-33-15)3-4-17(35-19)18-5-6-20(43-26(31)32)22(36-18)12-1-2-12/h3-10,12,25-26,38-41H,1-2,11H2,(H,34,37).

What are the key properties of 9-chloro-N-[[2-[6-cyclopropyl-5-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-2,2,3,3-tetrahydroxy-5-oxo-4H-1,5λ4-benzoxathiepine-7-carboxamide?

9-chloro-N-[[2-[6-cyclopropyl-5-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-2,2,3,3-tetrahydroxy-5-oxo-4H-1,5λ4-benzoxathiepine-7-carboxamide has a molecular weight of 667.02 g/mol, XLogP of 2.87, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-N-[[2-[6-cyclopropyl-5-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-2,2,3,3-tetrahydroxy-5-oxo-4H-1,5λ4-benzoxathiepine-7-carboxamide is sourced from PubChem (CID 170582302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).