(2R)-2-fluoro-N-[[2-[7-(3-fluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide

C30H28F2N6O5S — CID 170388074

IUPAC(2R)-2-fluoro-N-[[2-[7-(3-fluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide
SMILESO=C(NCc1cc2nc(N3CCOc4cc(N5CC(F)C5)cnc43)ccc2cn1)c1ccc2c(c1)S(=O)(=O)[C@@H](F)CCOC2
InChIInChI=1S/C30H28F2N6O5S/c31-21-15-37(16-21)23-11-25-29(34-14-23)38(6-8-43-25)28-4-3-19-12-33-22(10-24(19)36-28)13-35-30(39)18-1-2-20-17-42-7-5-27(32)44(40,41)26(20)9-18/h1-4,9-12,14,21,27H,5-8,13,15-17H2,(H,35,39)/t27-/m1/s1
InChIKeyPGWHWEFHRMUBQC-HHHXNRCGSA-N
MW622.65 g/mol
LogP3.63
Rot. Bonds5

About (2R)-2-fluoro-N-[[2-[7-(3-fluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide

(2R)-2-fluoro-N-[[2-[7-(3-fluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide (PubChem CID 170388074) has the molecular formula C30H28F2N6O5S and a molecular weight of 622.65 g/mol. Its IUPAC name is (2R)-2-fluoro-N-[[2-[7-(3-fluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide.

Molecular Properties

Compound Name(2R)-2-fluoro-N-[[2-[7-(3-fluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide
PubChem CID170388074
Molecular FormulaC30H28F2N6O5S
Molecular Weight622.65 g/mol
Exact Mass622.18
IUPAC Name(2R)-2-fluoro-N-[[2-[7-(3-fluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide
SMILESO=C(NCc1cc2nc(N3CCOc4cc(N5CC(F)C5)cnc43)ccc2cn1)c1ccc2c(c1)S(=O)(=O)[C@@H](F)CCOC2
InChIInChI=1S/C30H28F2N6O5S/c31-21-15-37(16-21)23-11-25-29(34-14-23)38(6-8-43-25)28-4-3-19-12-33-22(10-24(19)36-28)13-35-30(39)18-1-2-20-17-42-7-5-27(32)44(40,41)26(20)9-18/h1-4,9-12,14,21,27H,5-8,13,15-17H2,(H,35,39)/t27-/m1/s1
InChIKeyPGWHWEFHRMUBQC-HHHXNRCGSA-N
XLogP3.63
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.65
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-fluoro-N-[[2-[7-(3-fluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-fluoro-N-[[2-[7-(3-fluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide?
The IUPAC name of (2R)-2-fluoro-N-[[2-[7-(3-fluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide (CID 170388074) is (2R)-2-fluoro-N-[[2-[7-(3-fluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide.
What is the SMILES notation for (2R)-2-fluoro-N-[[2-[7-(3-fluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide?
The canonical SMILES for (2R)-2-fluoro-N-[[2-[7-(3-fluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide is O=C(NCc1cc2nc(N3CCOc4cc(N5CC(F)C5)cnc43)ccc2cn1)c1ccc2c(c1)S(=O)(=O)[C@@H](F)CCOC2.
What is the InChIKey of (2R)-2-fluoro-N-[[2-[7-(3-fluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide?
The InChIKey is PGWHWEFHRMUBQC-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H28F2N6O5S/c31-21-15-37(16-21)23-11-25-29(34-14-23)38(6-8-43-25)28-4-3-19-12-33-22(10-24(19)36-28)13-35-30(39)18-1-2-20-17-42-7-5-27(32)44(40,41)26(20)9-18/h1-4,9-12,14,21,27H,5-8,13,15-17H2,(H,35,39)/t27-/m1/s1.
What are the key properties of (2R)-2-fluoro-N-[[2-[7-(3-fluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide?
(2R)-2-fluoro-N-[[2-[7-(3-fluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide has a molecular weight of 622.65 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-fluoro-N-[[2-[7-(3-fluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide is sourced from PubChem (CID 170388074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).